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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/vhl_zz1-afe34bd4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz1-afe34bd4/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUGAUACGAAUUUCCCGCUCGUUUAUAUAGGUCCGAUCAAGAGAUAGUAAGUGCAAUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((..(((((((((.........)))).............)))))..))..))))))......._ nucl1: 24, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 23, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 22, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 21, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 20, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 19, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 18, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 16, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 13, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 12, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 11, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 10, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 9, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 7, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 6, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 67 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -292.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567499 (E_RNA) where: Base-Base interactions energy: -0.371 where: short stacking energy: -0.371 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: -384.865118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.865118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.865118 (E_RNA) where: Base-Base interactions energy: -156.722 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.191 local terms energy: -227.951975 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -40.098 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: -393.952447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.952447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.952447 (E_RNA) where: Base-Base interactions energy: -191.695 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.859 local terms energy: -201.398587 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -381.627707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.627707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.627707 (E_RNA) where: Base-Base interactions energy: -184.790 where: short stacking energy: -129.905 Base-Backbone interact. energy: 0.724 local terms energy: -197.561733 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -27.884 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: -319.636040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.636040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.636040 (E_RNA) where: Base-Base interactions energy: -118.705 where: short stacking energy: -84.620 Base-Backbone interact. energy: 0.542 local terms energy: -201.473097 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -17.059 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: -364.358253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.358253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.158253 (E_RNA) where: Base-Base interactions energy: -174.080 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.365 local terms energy: -164.712899 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -19.616 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -300.020067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.020067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.020067 (E_RNA) where: Base-Base interactions energy: -80.132 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.001 local terms energy: -219.887674 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -291.420670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.420670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.420670 (E_RNA) where: Base-Base interactions energy: -40.225 where: short stacking energy: -40.225 Base-Backbone interact. energy: -0.000 local terms energy: -251.195191 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -32.480 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: -292.610525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.610525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.610525 (E_RNA) where: Base-Base interactions energy: -0.983 where: short stacking energy: -0.983 Base-Backbone interact. energy: -0.000 local terms energy: -291.627866 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -62.869 tors. eta vs tors. theta energy: -33.250 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: -291.915152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.915152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.915152 (E_RNA) where: Base-Base interactions energy: -35.331 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.000 local terms energy: -256.583616 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -55.110 tors. eta vs tors. theta energy: -33.667 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: 2 Temperature: 1.350000 Total energy: -290.564987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.564987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.564987 (E_RNA) where: Base-Base interactions energy: -1.505 where: short stacking energy: -1.505 Base-Backbone interact. energy: -0.000 local terms energy: -289.060171 where: bonds (distance) C4'-P energy: -72.397 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -62.479 tors. eta vs tors. theta energy: -33.080 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: -455.100570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.100570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.100570 (E_RNA) where: Base-Base interactions energy: -223.708 where: short stacking energy: -169.094 Base-Backbone interact. energy: 1.157 local terms energy: -232.550038 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -462.143818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.143818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.143818 (E_RNA) where: Base-Base interactions energy: -240.986 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.515 local terms energy: -220.642716 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -379.948761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.948761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.948761 (E_RNA) where: Base-Base interactions energy: -189.477 where: short stacking energy: -121.987 Base-Backbone interact. energy: -1.768 local terms energy: -188.704073 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -28.275 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: 3 Temperature: 1.050000 Total energy: -363.982898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.982898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.982898 (E_RNA) where: Base-Base interactions energy: -172.336 where: short stacking energy: -117.689 Base-Backbone interact. energy: -1.133 local terms energy: -172.514306 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -388.551872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.551872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.951872 (E_RNA) where: Base-Base interactions energy: -180.806 where: short stacking energy: -107.579 Base-Backbone interact. energy: 0.077 local terms energy: -186.223195 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -18.795 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -383.985436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.985436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.585436 (E_RNA) where: Base-Base interactions energy: -192.498 where: short stacking energy: -94.762 Base-Backbone interact. energy: 0.590 local terms energy: -150.677483 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -253.987799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.987799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.987799 (E_RNA) where: Base-Base interactions energy: -100.509 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.574 local terms energy: -152.904684 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -8.228 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: -378.756754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.756754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.956754 (E_RNA) where: Base-Base interactions energy: -179.383 where: short stacking energy: -79.582 Base-Backbone interact. energy: -1.460 local terms energy: -142.113348 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.666156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.666156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.266156 (E_RNA) where: Base-Base interactions energy: -82.743 where: short stacking energy: -50.346 Base-Backbone interact. energy: -0.601 local terms energy: -147.922420 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -211.140636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.140636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.140636 (E_RNA) where: Base-Base interactions energy: -80.624 where: short stacking energy: -73.859 Base-Backbone interact. energy: 3.041 local terms energy: -133.557767 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: 10.629 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -551.077369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.077369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.677369 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.477 local terms energy: -220.879451 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -32.786 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -458.117921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.117921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.717921 (E_RNA) where: Base-Base interactions energy: -246.185 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.362 local terms energy: -188.171068 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -26.341 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -436.649912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.649912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.649912 (E_RNA) where: Base-Base interactions energy: -243.649 where: short stacking energy: -156.386 Base-Backbone interact. energy: 0.711 local terms energy: -193.712062 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -28.029 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: 4 Temperature: 1.050000 Total energy: -500.731331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.731331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.731331 (E_RNA) where: Base-Base interactions energy: -261.257 where: short stacking energy: -116.521 Base-Backbone interact. energy: 0.330 local terms energy: -194.804462 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -32.190 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -488.402600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.402600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.002600 (E_RNA) where: Base-Base interactions energy: -246.778 where: short stacking energy: -93.142 Base-Backbone interact. energy: 0.396 local terms energy: -173.619988 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -14.829 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -403.606649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.606649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.206649 (E_RNA) where: Base-Base interactions energy: -179.497 where: short stacking energy: -106.307 Base-Backbone interact. energy: -0.555 local terms energy: -182.154990 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -522.763128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.763128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.363128 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -101.166 Base-Backbone interact. energy: -1.520 local terms energy: -154.679785 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -13.064 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -237.265070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.265070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.265070 (E_RNA) where: Base-Base interactions energy: -107.282 where: short stacking energy: -66.484 Base-Backbone interact. energy: 4.199 local terms energy: -134.181560 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: 4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -239.598607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.598607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998607 (E_RNA) where: Base-Base interactions energy: -88.547 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.928 local terms energy: -137.523981 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: 2.347 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -219.440288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.440288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.440288 (E_RNA) where: Base-Base interactions energy: -78.275 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.168 local terms energy: -140.996946 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -6.451 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -564.479505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.079505 (E_RNA) where: Base-Base interactions energy: -332.879 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.654 local terms energy: -207.547315 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -36.461 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: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -559.517502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.117502 (E_RNA) where: Base-Base interactions energy: -314.115 where: short stacking energy: -138.370 Base-Backbone interact. energy: -0.438 local terms energy: -203.564531 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -30.733 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -477.469167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.469167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469167 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -159.873 Base-Backbone interact. energy: -1.060 local terms energy: -211.741587 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -507.587023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.587023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.987023 (E_RNA) where: Base-Base interactions energy: -273.637 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.311 local terms energy: -185.039326 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -550.421890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.421890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.221890 (E_RNA) where: Base-Base interactions energy: -290.163 where: short stacking energy: -134.354 Base-Backbone interact. energy: -2.622 local terms energy: -187.436967 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -24.912 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -564.085674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.085674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.285674 (E_RNA) where: Base-Base interactions energy: -291.510 where: short stacking energy: -134.781 Base-Backbone interact. energy: -2.377 local terms energy: -169.398543 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.047169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.047169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.247169 (E_RNA) where: Base-Base interactions energy: -188.926 where: short stacking energy: -85.996 Base-Backbone interact. energy: 1.316 local terms energy: -161.637062 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -227.240202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.240202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.240202 (E_RNA) where: Base-Base interactions energy: -92.280 where: short stacking energy: -76.240 Base-Backbone interact. energy: 2.500 local terms energy: -137.459719 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -247.052892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.052892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.652892 (E_RNA) where: Base-Base interactions energy: -89.789 where: short stacking energy: -70.175 Base-Backbone interact. energy: 0.698 local terms energy: -143.562285 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -231.767107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.767107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.167107 (E_RNA) where: Base-Base interactions energy: -96.742 where: short stacking energy: -58.885 Base-Backbone interact. energy: 0.935 local terms energy: -114.360689 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: 8.505 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -660.045945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.045945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.845945 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -171.071 Base-Backbone interact. energy: 0.606 local terms energy: -229.060011 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -40.694 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -569.740428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.940428 (E_RNA) where: Base-Base interactions energy: -327.621 where: short stacking energy: -149.358 Base-Backbone interact. energy: -1.010 local terms energy: -203.309347 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -29.708 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -563.537893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737893 (E_RNA) where: Base-Base interactions energy: -295.969 where: short stacking energy: -126.806 Base-Backbone interact. energy: -2.227 local terms energy: -200.542260 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -485.677972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.677972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.677972 (E_RNA) where: Base-Base interactions energy: -289.107 where: short stacking energy: -155.978 Base-Backbone interact. energy: 1.113 local terms energy: -197.684269 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -599.452402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.052402 (E_RNA) where: Base-Base interactions energy: -335.521 where: short stacking energy: -129.169 Base-Backbone interact. energy: -1.663 local terms energy: -193.868597 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -22.625 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: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -594.062269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.062269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.662269 (E_RNA) where: Base-Base interactions energy: -305.569 where: short stacking energy: -128.895 Base-Backbone interact. energy: 1.040 local terms energy: -185.133534 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -15.998 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: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -421.201957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.201957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.001957 (E_RNA) where: Base-Base interactions energy: -202.038 where: short stacking energy: -111.589 Base-Backbone interact. energy: -2.128 local terms energy: -173.836556 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -233.838608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.838608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.838608 (E_RNA) where: Base-Base interactions energy: -91.829 where: short stacking energy: -74.520 Base-Backbone interact. energy: 0.364 local terms energy: -142.373773 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -4.312 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: 6 Temperature: 1.300000 Total energy: -344.625604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.625604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.225604 (E_RNA) where: Base-Base interactions energy: -165.291 where: short stacking energy: -64.579 Base-Backbone interact. energy: -0.380 local terms energy: -155.555062 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -274.056780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.056780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.656780 (E_RNA) where: Base-Base interactions energy: -117.312 where: short stacking energy: -68.313 Base-Backbone interact. energy: -1.408 local terms energy: -131.936880 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -1.705 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -668.632129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.632129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.632129 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -184.258 Base-Backbone interact. energy: -1.084 local terms energy: -228.803548 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -42.780 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -622.915720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.915720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115720 (E_RNA) where: Base-Base interactions energy: -357.674 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.808 local terms energy: -226.633592 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -42.527 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: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -619.610692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.610692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.410692 (E_RNA) where: Base-Base interactions energy: -336.170 where: short stacking energy: -156.135 Base-Backbone interact. energy: 2.829 local terms energy: -207.070560 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -40.292 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -605.915798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.915798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.315798 (E_RNA) where: Base-Base interactions energy: -320.775 where: short stacking energy: -138.852 Base-Backbone interact. energy: -1.033 local terms energy: -208.507428 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -39.934 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: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -485.025944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.025944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.025944 (E_RNA) where: Base-Base interactions energy: -290.966 where: short stacking energy: -145.860 Base-Backbone interact. energy: -2.438 local terms energy: -191.621966 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -631.106489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.106489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.706489 (E_RNA) where: Base-Base interactions energy: -327.419 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.669 local terms energy: -189.618563 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -419.698461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.698461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.098461 (E_RNA) where: Base-Base interactions energy: -197.716 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.797 local terms energy: -172.585556 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -331.349913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.349913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.349913 (E_RNA) where: Base-Base interactions energy: -152.385 where: short stacking energy: -83.938 Base-Backbone interact. energy: 0.492 local terms energy: -152.457385 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -11.402 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -207.256850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.256850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.256850 (E_RNA) where: Base-Base interactions energy: -80.976 where: short stacking energy: -61.945 Base-Backbone interact. energy: -0.790 local terms energy: -125.490774 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -0.724 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -291.523645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.523645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.923645 (E_RNA) where: Base-Base interactions energy: -123.550 where: short stacking energy: -64.343 Base-Backbone interact. energy: -1.429 local terms energy: -135.944871 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: 3.368 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -691.331487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.331487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.131487 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -184.782 Base-Backbone interact. energy: 0.258 local terms energy: -239.541710 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -48.322 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -625.072871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.072871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.272871 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -164.303 Base-Backbone interact. energy: -1.498 local terms energy: -216.676981 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -40.589 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -653.966789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.966789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366789 (E_RNA) where: Base-Base interactions energy: -361.796 where: short stacking energy: -158.914 Base-Backbone interact. energy: -3.067 local terms energy: -204.503991 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -589.210789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210789 (E_RNA) where: Base-Base interactions energy: -325.924 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.501 local terms energy: -199.785386 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -25.245 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -710.216467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.216467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416467 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -177.151 Base-Backbone interact. energy: 2.098 local terms energy: -206.454251 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -50.092 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -422.242604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.242604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.242604 (E_RNA) where: Base-Base interactions energy: -237.802 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.336 local terms energy: -184.104135 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -438.952572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.952572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.152572 (E_RNA) where: Base-Base interactions energy: -210.781 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.633 local terms energy: -180.738507 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -325.871429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.871429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.871429 (E_RNA) where: Base-Base interactions energy: -153.808 where: short stacking energy: -81.530 Base-Backbone interact. energy: 1.812 local terms energy: -146.874877 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -2.953 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -297.185953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.185953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.585953 (E_RNA) where: Base-Base interactions energy: -125.262 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.642 local terms energy: -131.681452 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -203.028060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.028060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.828060 (E_RNA) where: Base-Base interactions energy: -72.258 where: short stacking energy: -45.308 Base-Backbone interact. energy: -1.355 local terms energy: -113.215203 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: 6.967 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -717.073206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.073206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.473206 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -200.923 Base-Backbone interact. energy: -0.566 local terms energy: -241.041454 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -666.998549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.998549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.198549 (E_RNA) where: Base-Base interactions energy: -368.881 where: short stacking energy: -158.420 Base-Backbone interact. energy: -2.093 local terms energy: -213.224515 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -613.166300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.166300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366300 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.710 local terms energy: -199.534207 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -42.953 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: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -728.263527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.263527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.663527 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -171.695 Base-Backbone interact. energy: -1.010 local terms energy: -205.679755 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -43.951 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: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -560.931759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.331759 (E_RNA) where: Base-Base interactions energy: -292.411 where: short stacking energy: -135.429 Base-Backbone interact. energy: -1.155 local terms energy: -191.765688 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -28.140 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: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -466.108732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.108732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.308732 (E_RNA) where: Base-Base interactions energy: -239.187 where: short stacking energy: -123.917 Base-Backbone interact. energy: -0.392 local terms energy: -170.729873 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -378.751916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.751916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.751916 (E_RNA) where: Base-Base interactions energy: -204.017 where: short stacking energy: -132.124 Base-Backbone interact. energy: -1.192 local terms energy: -173.543301 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -24.953 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: 9 Temperature: 1.250000 Total energy: -328.264978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.264978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.064978 (E_RNA) where: Base-Base interactions energy: -134.668 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.569 local terms energy: -167.828402 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -3.515 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -328.101666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.101666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.301666 (E_RNA) where: Base-Base interactions energy: -153.297 where: short stacking energy: -81.820 Base-Backbone interact. energy: 0.409 local terms energy: -146.413859 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -200.531624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.531624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.931624 (E_RNA) where: Base-Base interactions energy: -74.074 where: short stacking energy: -31.047 Base-Backbone interact. energy: 1.700 local terms energy: -115.558330 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: 13.114 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -733.795257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.795257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.795257 (E_RNA) where: Base-Base interactions energy: -450.748 where: short stacking energy: -190.839 Base-Backbone interact. energy: -0.658 local terms energy: -237.389242 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -56.072 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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -715.884963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.884963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.484963 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -181.393 Base-Backbone interact. energy: -1.034 local terms energy: -226.340541 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -756.577256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.577256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.977256 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -175.440 Base-Backbone interact. energy: -1.778 local terms energy: -211.949608 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -610.559381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.559381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959381 (E_RNA) where: Base-Base interactions energy: -370.020 where: short stacking energy: -148.041 Base-Backbone interact. energy: -2.935 local terms energy: -198.004778 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -614.595218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.595218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.195218 (E_RNA) where: Base-Base interactions energy: -307.007 where: short stacking energy: -114.615 Base-Backbone interact. energy: 0.680 local terms energy: -194.867692 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -26.197 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -469.185632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.185632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.785632 (E_RNA) where: Base-Base interactions energy: -235.736 where: short stacking energy: -124.133 Base-Backbone interact. energy: 1.617 local terms energy: -184.667314 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -25.069 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: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -425.225740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.225740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.225740 (E_RNA) where: Base-Base interactions energy: -267.376 where: short stacking energy: -132.235 Base-Backbone interact. energy: 1.568 local terms energy: -159.417332 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -24.480 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: 10 Temperature: 1.250000 Total energy: -328.162733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.162733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.362733 (E_RNA) where: Base-Base interactions energy: -151.031 where: short stacking energy: -99.697 Base-Backbone interact. energy: 0.512 local terms energy: -148.844013 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -9.283 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -336.708068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.708068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.908068 (E_RNA) where: Base-Base interactions energy: -135.466 where: short stacking energy: -71.623 Base-Backbone interact. energy: -2.742 local terms energy: -169.699719 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -211.135249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.135249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.135249 (E_RNA) where: Base-Base interactions energy: -89.557 where: short stacking energy: -60.959 Base-Backbone interact. energy: -1.515 local terms energy: -120.063043 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: 9.190 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: 11 Temperature: 0.900000 Total energy: -704.917674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.917674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.717674 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -203.181 Base-Backbone interact. energy: 0.633 local terms energy: -218.990852 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -50.151 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: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -793.662488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.662488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.262488 (E_RNA) where: Base-Base interactions energy: -452.269 where: short stacking energy: -204.257 Base-Backbone interact. energy: -0.955 local terms energy: -218.039257 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -53.095 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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -672.519941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.519941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919941 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.598 local terms energy: -206.516507 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -39.489 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: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -605.700491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.700491 (E_RNA) where: Base-Base interactions energy: -313.505 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.560 local terms energy: -183.635166 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -603.883954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.883954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483954 (E_RNA) where: Base-Base interactions energy: -362.135 where: short stacking energy: -150.089 Base-Backbone interact. energy: 0.072 local terms energy: -200.420872 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -449.464808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.464808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.264808 (E_RNA) where: Base-Base interactions energy: -217.108 where: short stacking energy: -120.472 Base-Backbone interact. energy: -1.373 local terms energy: -178.783825 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -16.144 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -442.100021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.100021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.300021 (E_RNA) where: Base-Base interactions energy: -247.967 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.674 local terms energy: -191.659376 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -32.474 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: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -345.001043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.001043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.001043 (E_RNA) where: Base-Base interactions energy: -154.821 where: short stacking energy: -95.545 Base-Backbone interact. energy: 2.638 local terms energy: -165.817721 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -10.278 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -315.512245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.512245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.512245 (E_RNA) where: Base-Base interactions energy: -141.774 where: short stacking energy: -73.723 Base-Backbone interact. energy: -0.873 local terms energy: -145.864814 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -214.620066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.620066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.420066 (E_RNA) where: Base-Base interactions energy: -87.454 where: short stacking energy: -50.355 Base-Backbone interact. energy: 2.559 local terms energy: -122.524938 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -812.357503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.357503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.957503 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -213.306 Base-Backbone interact. energy: -1.562 local terms energy: -246.023366 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -57.751 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -725.586627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.586627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.186627 (E_RNA) where: Base-Base interactions energy: -445.454 where: short stacking energy: -214.349 Base-Backbone interact. energy: 0.681 local terms energy: -239.413656 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -57.315 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: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -697.080610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.080610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.480610 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -162.785 Base-Backbone interact. energy: -1.113 local terms energy: -189.791117 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -29.658 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -652.729694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.729694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729694 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -158.659 Base-Backbone interact. energy: -1.551 local terms energy: -213.475511 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -599.792625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.792625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.992625 (E_RNA) where: Base-Base interactions energy: -352.497 where: short stacking energy: -169.249 Base-Backbone interact. energy: 0.982 local terms energy: -201.477776 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -507.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.465050 (E_RNA) where: Base-Base interactions energy: -260.858 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.418 local terms energy: -181.189034 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -23.101 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: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -487.493098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.493098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.693098 (E_RNA) where: Base-Base interactions energy: -293.430 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.371 local terms energy: -191.892602 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -40.033 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -355.260140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.260140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.260140 (E_RNA) where: Base-Base interactions energy: -158.045 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.292 local terms energy: -169.923659 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -10.991 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -321.782268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.782268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.782268 (E_RNA) where: Base-Base interactions energy: -143.834 where: short stacking energy: -80.279 Base-Backbone interact. energy: -2.593 local terms energy: -148.356043 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -240.938143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.938143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.938143 (E_RNA) where: Base-Base interactions energy: -80.396 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.555 local terms energy: -141.986885 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -802.924345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.924345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.324345 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -192.846 Base-Backbone interact. energy: -0.716 local terms energy: -238.776781 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -50.169 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -780.645910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.645910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.645910 (E_RNA) where: Base-Base interactions energy: -451.017 where: short stacking energy: -209.035 Base-Backbone interact. energy: -1.340 local terms energy: -211.288781 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -49.448 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -681.894645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.894645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.094645 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -185.075 Base-Backbone interact. energy: 4.962 local terms energy: -233.468231 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -606.385486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.585486 (E_RNA) where: Base-Base interactions energy: -353.345 where: short stacking energy: -157.305 Base-Backbone interact. energy: 1.882 local terms energy: -199.122507 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -612.424861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.424861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024861 (E_RNA) where: Base-Base interactions energy: -345.880 where: short stacking energy: -142.614 Base-Backbone interact. energy: 0.817 local terms energy: -189.961924 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -36.697 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: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -515.406692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.406692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.606692 (E_RNA) where: Base-Base interactions energy: -259.243 where: short stacking energy: -124.007 Base-Backbone interact. energy: -2.310 local terms energy: -189.053438 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -28.764 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -434.296289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.296289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.296289 (E_RNA) where: Base-Base interactions energy: -252.842 where: short stacking energy: -118.329 Base-Backbone interact. energy: -0.762 local terms energy: -180.693037 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -18.179 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -354.089444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.089444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.289444 (E_RNA) where: Base-Base interactions energy: -167.440 where: short stacking energy: -110.488 Base-Backbone interact. energy: 5.254 local terms energy: -163.103445 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -10.567 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -323.998929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.998929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.198929 (E_RNA) where: Base-Base interactions energy: -144.667 where: short stacking energy: -79.695 Base-Backbone interact. energy: -1.103 local terms energy: -149.428977 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -277.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.436023 (E_RNA) where: Base-Base interactions energy: -137.122 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.911 local terms energy: -121.403447 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -822.740472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.740472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.940472 (E_RNA) where: Base-Base interactions energy: -484.373 where: short stacking energy: -198.361 Base-Backbone interact. energy: -3.588 local terms energy: -215.979022 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -45.827 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: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -798.646908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.646908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.046908 (E_RNA) where: Base-Base interactions energy: -453.568 where: short stacking energy: -208.741 Base-Backbone interact. energy: -0.948 local terms energy: -223.531227 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -53.229 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -660.693331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.693331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.493331 (E_RNA) where: Base-Base interactions energy: -391.282 where: short stacking energy: -176.317 Base-Backbone interact. energy: -1.321 local terms energy: -224.890413 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -46.673 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -650.662467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.662467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.062467 (E_RNA) where: Base-Base interactions energy: -370.635 where: short stacking energy: -174.711 Base-Backbone interact. energy: -1.202 local terms energy: -230.225386 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -634.023092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.023092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.623092 (E_RNA) where: Base-Base interactions energy: -361.003 where: short stacking energy: -154.565 Base-Backbone interact. energy: -3.593 local terms energy: -192.026969 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -30.368 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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -500.524298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.524298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.724298 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.974 local terms energy: -175.966404 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -25.382 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: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -445.675730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.675730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.675730 (E_RNA) where: Base-Base interactions energy: -275.000 where: short stacking energy: -128.886 Base-Backbone interact. energy: 1.266 local terms energy: -171.941960 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -30.869 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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -343.880817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.880817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.080817 (E_RNA) where: Base-Base interactions energy: -158.013 where: short stacking energy: -101.657 Base-Backbone interact. energy: 4.034 local terms energy: -161.101972 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -9.670 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -327.505697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.505697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.705697 (E_RNA) where: Base-Base interactions energy: -148.805 where: short stacking energy: -91.789 Base-Backbone interact. energy: 0.369 local terms energy: -150.269655 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -289.535654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.535654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.735654 (E_RNA) where: Base-Base interactions energy: -129.541 where: short stacking energy: -78.306 Base-Backbone interact. energy: 0.437 local terms energy: -131.631594 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -0.715 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -817.842411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.842411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.242411 (E_RNA) where: Base-Base interactions energy: -472.319 where: short stacking energy: -203.870 Base-Backbone interact. energy: 0.324 local terms energy: -225.246615 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -43.742 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -816.061731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.061731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.461731 (E_RNA) where: Base-Base interactions energy: -452.249 where: short stacking energy: -214.099 Base-Backbone interact. energy: -0.351 local terms energy: -242.861711 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -60.271 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -658.080204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.080204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.680204 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -186.018 Base-Backbone interact. energy: -1.108 local terms energy: -224.050107 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -45.177 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: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -645.096519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.096519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696519 (E_RNA) where: Base-Base interactions energy: -378.861 where: short stacking energy: -163.018 Base-Backbone interact. energy: -2.236 local terms energy: -204.599654 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -38.254 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -631.722641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.722641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322641 (E_RNA) where: Base-Base interactions energy: -351.321 where: short stacking energy: -154.826 Base-Backbone interact. energy: -1.060 local terms energy: -201.942242 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -36.962 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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -545.415853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.615853 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.566 local terms energy: -179.385873 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -28.543 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: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -483.939741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.939741 (E_RNA) where: Base-Base interactions energy: -294.590 where: short stacking energy: -139.878 Base-Backbone interact. energy: -1.188 local terms energy: -188.161443 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -39.130 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: 15 Temperature: 1.250000 Total energy: -354.950643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.950643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.950643 (E_RNA) where: Base-Base interactions energy: -159.124 where: short stacking energy: -97.770 Base-Backbone interact. energy: -1.571 local terms energy: -167.255532 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -20.819 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -379.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.047705 (E_RNA) where: Base-Base interactions energy: -172.069 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.281 local terms energy: -160.697539 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -299.723575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.723575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.923575 (E_RNA) where: Base-Base interactions energy: -129.182 where: short stacking energy: -72.704 Base-Backbone interact. energy: -0.472 local terms energy: -141.269028 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: 2.505 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -809.991760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.991760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.591760 (E_RNA) where: Base-Base interactions energy: -477.647 where: short stacking energy: -198.418 Base-Backbone interact. energy: -1.040 local terms energy: -208.904192 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -46.123 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -794.421074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.421074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.021074 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -198.087 Base-Backbone interact. energy: -0.183 local terms energy: -237.737144 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -50.447 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: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -643.238142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.238142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.238142 (E_RNA) where: Base-Base interactions energy: -370.661 where: short stacking energy: -161.260 Base-Backbone interact. energy: -2.737 local terms energy: -215.840500 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -37.929 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -680.975082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.975082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.775082 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.551 local terms energy: -205.735526 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -45.774 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: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -614.542164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.542164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.742164 (E_RNA) where: Base-Base interactions energy: -343.360 where: short stacking energy: -157.530 Base-Backbone interact. energy: -2.793 local terms energy: -194.589400 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -33.296 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: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -514.612294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.612294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.612294 (E_RNA) where: Base-Base interactions energy: -248.289 where: short stacking energy: -125.637 Base-Backbone interact. energy: -1.931 local terms energy: -201.391415 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -33.381 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: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -486.665814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.665814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.665814 (E_RNA) where: Base-Base interactions energy: -288.569 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.409 local terms energy: -197.686884 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -33.343 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: 16 Temperature: 1.250000 Total energy: -339.495271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.495271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.495271 (E_RNA) where: Base-Base interactions energy: -156.859 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.805 local terms energy: -154.830810 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -15.606 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -346.300608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.300608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.500608 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -85.142 Base-Backbone interact. energy: -1.263 local terms energy: -143.682254 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -385.504270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.704270 (E_RNA) where: Base-Base interactions energy: -178.415 where: short stacking energy: -60.494 Base-Backbone interact. energy: 0.311 local terms energy: -133.599907 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: 6.348 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -813.903580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.903580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.503580 (E_RNA) where: Base-Base interactions energy: -472.366 where: short stacking energy: -211.851 Base-Backbone interact. energy: 4.130 local terms energy: -223.267888 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -47.308 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -799.119372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.119372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.719372 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -199.361 Base-Backbone interact. energy: -0.772 local terms energy: -234.397053 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -51.321 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -640.279185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.279185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279185 (E_RNA) where: Base-Base interactions energy: -350.936 where: short stacking energy: -169.788 Base-Backbone interact. energy: -1.217 local terms energy: -234.126035 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -39.827 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: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -674.269284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.269284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.469284 (E_RNA) where: Base-Base interactions energy: -407.751 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.630 local terms energy: -201.088857 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -42.383 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: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -650.162363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.162363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762363 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -150.538 Base-Backbone interact. energy: -3.911 local terms energy: -184.966115 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -32.722 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -541.454994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.454994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.454994 (E_RNA) where: Base-Base interactions energy: -321.087 where: short stacking energy: -155.888 Base-Backbone interact. energy: -2.378 local terms energy: -217.989700 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -483.880349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.880349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.080349 (E_RNA) where: Base-Base interactions energy: -237.185 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.188 local terms energy: -181.706658 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -27.538 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -391.786837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.786837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.386837 (E_RNA) where: Base-Base interactions energy: -185.905 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.692 local terms energy: -154.789919 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -18.366 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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -335.227165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.227165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.427165 (E_RNA) where: Base-Base interactions energy: -139.758 where: short stacking energy: -69.544 Base-Backbone interact. energy: -1.392 local terms energy: -165.278048 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -409.518842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.518842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.518842 (E_RNA) where: Base-Base interactions energy: -190.757 where: short stacking energy: -80.240 Base-Backbone interact. energy: -0.644 local terms energy: -155.117535 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -817.904196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.904196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.504196 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -211.006 Base-Backbone interact. energy: -0.354 local terms energy: -273.443264 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -66.158 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -803.282757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.282757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.682757 (E_RNA) where: Base-Base interactions energy: -453.394 where: short stacking energy: -201.014 Base-Backbone interact. energy: 1.479 local terms energy: -230.767870 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -50.052 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -706.971365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.971365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.371365 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -166.078 Base-Backbone interact. energy: -1.060 local terms energy: -213.830717 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -45.987 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -644.347164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.347164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947164 (E_RNA) where: Base-Base interactions energy: -377.861 where: short stacking energy: -165.359 Base-Backbone interact. energy: -1.390 local terms energy: -205.696623 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -47.098 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -680.665338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.665338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.265338 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.244 local terms energy: -217.383872 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -38.071 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -540.026106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.026106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.426106 (E_RNA) where: Base-Base interactions energy: -332.683 where: short stacking energy: -166.663 Base-Backbone interact. energy: 0.689 local terms energy: -204.432001 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -39.165 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -533.289478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.289478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.489478 (E_RNA) where: Base-Base interactions energy: -303.438 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.932 local terms energy: -164.119559 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -25.744 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -436.551350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.551350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.151350 (E_RNA) where: Base-Base interactions energy: -213.502 where: short stacking energy: -114.393 Base-Backbone interact. energy: -1.452 local terms energy: -171.196869 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -16.253 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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -508.181183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.181183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.981183 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -106.576 Base-Backbone interact. energy: 0.525 local terms energy: -146.100877 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -15.597 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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -323.859924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.859924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.259924 (E_RNA) where: Base-Base interactions energy: -131.173 where: short stacking energy: -70.259 Base-Backbone interact. energy: -1.517 local terms energy: -160.569869 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -847.327683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.327683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.727683 (E_RNA) where: Base-Base interactions energy: -479.736 where: short stacking energy: -242.092 Base-Backbone interact. energy: -2.478 local terms energy: -244.513075 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -67.209 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -795.844055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.844055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.644055 (E_RNA) where: Base-Base interactions energy: -451.157 where: short stacking energy: -191.161 Base-Backbone interact. energy: -3.348 local terms energy: -226.139902 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -47.981 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -706.987007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.987007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.387007 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -178.813 Base-Backbone interact. energy: 3.419 local terms energy: -211.340782 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -40.950 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -654.969434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.969434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.569434 (E_RNA) where: Base-Base interactions energy: -356.148 where: short stacking energy: -153.938 Base-Backbone interact. energy: 0.715 local terms energy: -213.135805 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -622.246268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.246268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846268 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.686 local terms energy: -197.197715 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -35.633 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -532.942235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.942235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942235 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.624 local terms energy: -212.315135 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -485.495263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.495263 (E_RNA) where: Base-Base interactions energy: -235.785 where: short stacking energy: -114.583 Base-Backbone interact. energy: -1.983 local terms energy: -184.727172 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -16.926 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -594.584206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.584206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.784206 (E_RNA) where: Base-Base interactions energy: -306.019 where: short stacking energy: -126.969 Base-Backbone interact. energy: -0.518 local terms energy: -169.247291 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -28.848 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -388.168552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.168552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.768552 (E_RNA) where: Base-Base interactions energy: -188.165 where: short stacking energy: -90.925 Base-Backbone interact. energy: -1.377 local terms energy: -148.226818 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -401.288308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.288308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.688308 (E_RNA) where: Base-Base interactions energy: -200.487 where: short stacking energy: -99.441 Base-Backbone interact. energy: 0.049 local terms energy: -143.250357 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -16.301 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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -845.190228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.190228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.590228 (E_RNA) where: Base-Base interactions energy: -469.763 where: short stacking energy: -217.954 Base-Backbone interact. energy: -0.608 local terms energy: -254.219374 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -63.334 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -779.828753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.828753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.228753 (E_RNA) where: Base-Base interactions energy: -428.563 where: short stacking energy: -189.945 Base-Backbone interact. energy: -0.759 local terms energy: -229.906640 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -44.368 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -727.363423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.363423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.763423 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -192.629 Base-Backbone interact. energy: -0.978 local terms energy: -217.333685 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -44.067 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -659.398888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.398888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998888 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -168.775 Base-Backbone interact. energy: -2.076 local terms energy: -209.454815 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -602.294618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.294618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694618 (E_RNA) where: Base-Base interactions energy: -354.855 where: short stacking energy: -137.455 Base-Backbone interact. energy: -3.722 local terms energy: -186.117245 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -36.471 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -527.485082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.485082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685082 (E_RNA) where: Base-Base interactions energy: -324.195 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.456 local terms energy: -201.034149 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -640.884441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.884441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.484441 (E_RNA) where: Base-Base interactions energy: -334.981 where: short stacking energy: -133.375 Base-Backbone interact. energy: -1.052 local terms energy: -182.451660 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -28.565 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -490.876469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.876469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.076469 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -96.857 Base-Backbone interact. energy: 0.314 local terms energy: -165.174620 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -5.549 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -432.205146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.205146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.205146 (E_RNA) where: Base-Base interactions energy: -221.435 where: short stacking energy: -100.760 Base-Backbone interact. energy: 2.753 local terms energy: -150.523742 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -388.657818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.657818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.257818 (E_RNA) where: Base-Base interactions energy: -200.209 where: short stacking energy: -96.991 Base-Backbone interact. energy: -0.708 local terms energy: -137.340904 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -840.581346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.581346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.181346 (E_RNA) where: Base-Base interactions energy: -467.874 where: short stacking energy: -221.260 Base-Backbone interact. energy: -0.681 local terms energy: -249.625634 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -68.481 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -809.324125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.324125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.724125 (E_RNA) where: Base-Base interactions energy: -458.544 where: short stacking energy: -203.542 Base-Backbone interact. energy: -0.817 local terms energy: -229.362552 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -46.440 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: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -720.619931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.619931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.419931 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -178.327 Base-Backbone interact. energy: -1.366 local terms energy: -234.656092 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -50.075 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -671.535345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.535345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.935345 (E_RNA) where: Base-Base interactions energy: -381.982 where: short stacking energy: -169.058 Base-Backbone interact. energy: -1.753 local terms energy: -203.200058 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -43.302 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -612.282201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082201 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -140.632 Base-Backbone interact. energy: -1.839 local terms energy: -196.572386 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -30.903 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -648.075662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.075662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.475662 (E_RNA) where: Base-Base interactions energy: -340.448 where: short stacking energy: -126.365 Base-Backbone interact. energy: -0.198 local terms energy: -186.829062 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -36.592 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -509.182141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.182141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.382141 (E_RNA) where: Base-Base interactions energy: -297.922 where: short stacking energy: -153.114 Base-Backbone interact. energy: 2.014 local terms energy: -211.474409 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -37.724 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: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -554.438768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.438768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.838768 (E_RNA) where: Base-Base interactions energy: -288.591 where: short stacking energy: -107.862 Base-Backbone interact. energy: -2.323 local terms energy: -160.924613 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -17.008 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: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -427.406407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.406407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.806407 (E_RNA) where: Base-Base interactions energy: -205.906 where: short stacking energy: -81.343 Base-Backbone interact. energy: -1.273 local terms energy: -144.627192 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: 3.051 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -370.336647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.936647 (E_RNA) where: Base-Base interactions energy: -188.545 where: short stacking energy: -97.957 Base-Backbone interact. energy: 2.562 local terms energy: -133.953437 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -843.190475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.190475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.590475 (E_RNA) where: Base-Base interactions energy: -482.619 where: short stacking energy: -209.304 Base-Backbone interact. energy: 0.401 local terms energy: -240.371947 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -50.081 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: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -815.386128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.386128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.786128 (E_RNA) where: Base-Base interactions energy: -450.692 where: short stacking energy: -200.863 Base-Backbone interact. energy: -0.759 local terms energy: -243.335123 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -60.979 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -711.543571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.543571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.143571 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -190.669 Base-Backbone interact. energy: -1.170 local terms energy: -217.999241 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -42.548 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -710.702152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.702152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.102152 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -184.871 Base-Backbone interact. energy: 0.648 local terms energy: -201.564025 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.955 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -754.173723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.173723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.973723 (E_RNA) where: Base-Base interactions energy: -439.843 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.606 local terms energy: -198.525110 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -573.156178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.156178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.156178 (E_RNA) where: Base-Base interactions energy: -317.437 where: short stacking energy: -136.421 Base-Backbone interact. energy: -1.428 local terms energy: -182.291138 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -33.946 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -601.206771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.206771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.406771 (E_RNA) where: Base-Base interactions energy: -318.447 where: short stacking energy: -144.204 Base-Backbone interact. energy: -1.043 local terms energy: -180.917291 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -33.488 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -489.842131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.842131 (E_RNA) where: Base-Base interactions energy: -298.557 where: short stacking energy: -155.645 Base-Backbone interact. energy: 0.273 local terms energy: -191.558203 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -466.357432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.557432 (E_RNA) where: Base-Base interactions energy: -241.838 where: short stacking energy: -99.742 Base-Backbone interact. energy: 0.134 local terms energy: -141.853450 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -416.542693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.542693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.942693 (E_RNA) where: Base-Base interactions energy: -204.780 where: short stacking energy: -103.644 Base-Backbone interact. energy: -0.856 local terms energy: -153.306870 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -14.454 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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -834.200407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.200407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.000407 (E_RNA) where: Base-Base interactions energy: -487.452 where: short stacking energy: -202.963 Base-Backbone interact. energy: -1.047 local terms energy: -230.501075 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -48.418 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: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -831.411962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.411962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.011962 (E_RNA) where: Base-Base interactions energy: -481.019 where: short stacking energy: -215.441 Base-Backbone interact. energy: 1.346 local terms energy: -229.338489 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -60.387 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -700.077369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.077369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677369 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -183.824 Base-Backbone interact. energy: 0.275 local terms energy: -203.271836 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -39.828 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: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -775.882497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.882497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.882497 (E_RNA) where: Base-Base interactions energy: -458.153 where: short stacking energy: -180.072 Base-Backbone interact. energy: 2.032 local terms energy: -202.761038 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -660.111343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.111343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311343 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.707 local terms energy: -202.077709 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -41.517 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -633.342816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.342816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.742816 (E_RNA) where: Base-Base interactions energy: -328.655 where: short stacking energy: -140.209 Base-Backbone interact. energy: -1.451 local terms energy: -200.636876 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -32.066 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: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -550.149150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.149150 (E_RNA) where: Base-Base interactions energy: -305.187 where: short stacking energy: -121.838 Base-Backbone interact. energy: 0.166 local terms energy: -173.129028 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -30.526 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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -494.590865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.590865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.990865 (E_RNA) where: Base-Base interactions energy: -272.841 where: short stacking energy: -121.880 Base-Backbone interact. energy: -0.355 local terms energy: -145.794905 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -25.598 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: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -441.684142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.684142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.684142 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.321 local terms energy: -166.214308 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -23.072 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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -396.618243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.618243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.018243 (E_RNA) where: Base-Base interactions energy: -192.368 where: short stacking energy: -94.889 Base-Backbone interact. energy: -1.196 local terms energy: -145.454365 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -9.006 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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -851.323223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.323223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.923223 (E_RNA) where: Base-Base interactions energy: -482.463 where: short stacking energy: -202.978 Base-Backbone interact. energy: -1.139 local terms energy: -245.321321 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -57.896 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -826.196760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.196760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.396760 (E_RNA) where: Base-Base interactions energy: -468.608 where: short stacking energy: -210.054 Base-Backbone interact. energy: -1.727 local terms energy: -237.062151 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -50.707 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: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -797.330401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.330401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.330401 (E_RNA) where: Base-Base interactions energy: -458.845 where: short stacking energy: -191.251 Base-Backbone interact. energy: -0.469 local terms energy: -221.016805 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -48.875 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -694.993069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.993069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.393069 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -168.096 Base-Backbone interact. energy: -1.669 local terms energy: -202.358888 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -34.270 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -659.048540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.048540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248540 (E_RNA) where: Base-Base interactions energy: -343.665 where: short stacking energy: -170.161 Base-Backbone interact. energy: -2.564 local terms energy: -203.019384 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -652.940395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.940395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940395 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.305 local terms energy: -191.631530 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -45.398 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: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -521.940171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.740171 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -112.660 Base-Backbone interact. energy: -1.051 local terms energy: -178.184782 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -602.831156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.631156 (E_RNA) where: Base-Base interactions energy: -326.523 where: short stacking energy: -142.618 Base-Backbone interact. energy: -1.637 local terms energy: -195.470913 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -31.854 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: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -430.804285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.804285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.804285 (E_RNA) where: Base-Base interactions energy: -257.066 where: short stacking energy: -107.258 Base-Backbone interact. energy: 2.990 local terms energy: -176.727975 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -18.264 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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -445.676895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.676895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.476895 (E_RNA) where: Base-Base interactions energy: -212.250 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.767 local terms energy: -171.460294 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -9.392 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: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -851.985491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.985491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.385491 (E_RNA) where: Base-Base interactions energy: -479.373 where: short stacking energy: -210.016 Base-Backbone interact. energy: -0.254 local terms energy: -251.758189 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -64.345 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: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -815.694104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.694104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.494104 (E_RNA) where: Base-Base interactions energy: -475.682 where: short stacking energy: -191.417 Base-Backbone interact. energy: -0.397 local terms energy: -224.415251 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -54.869 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -814.359037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.359037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.759037 (E_RNA) where: Base-Base interactions energy: -457.238 where: short stacking energy: -201.330 Base-Backbone interact. energy: -1.156 local terms energy: -235.364881 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -699.309412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.309412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.709412 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -173.217 Base-Backbone interact. energy: -1.218 local terms energy: -204.240059 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -45.950 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -666.828515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.828515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.228515 (E_RNA) where: Base-Base interactions energy: -357.598 where: short stacking energy: -164.111 Base-Backbone interact. energy: -1.648 local terms energy: -195.982887 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -637.723590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.723590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323590 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -171.967 Base-Backbone interact. energy: 6.866 local terms energy: -193.811798 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -44.414 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -551.621257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.621257 (E_RNA) where: Base-Base interactions energy: -269.371 where: short stacking energy: -109.548 Base-Backbone interact. energy: 0.080 local terms energy: -183.330092 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -25.169 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: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -534.394208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.394208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.794208 (E_RNA) where: Base-Base interactions energy: -284.804 where: short stacking energy: -132.957 Base-Backbone interact. energy: 0.619 local terms energy: -183.608606 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -29.856 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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -339.310667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.310667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.310667 (E_RNA) where: Base-Base interactions energy: -164.226 where: short stacking energy: -85.176 Base-Backbone interact. energy: -1.305 local terms energy: -173.779673 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -13.388 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -407.607758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.607758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.007758 (E_RNA) where: Base-Base interactions energy: -212.195 where: short stacking energy: -100.017 Base-Backbone interact. energy: 3.143 local terms energy: -140.956482 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -8.743 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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -827.488599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.488599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.488599 (E_RNA) where: Base-Base interactions energy: -483.986 where: short stacking energy: -201.856 Base-Backbone interact. energy: 0.788 local terms energy: -227.291328 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -58.769 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: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -840.576860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.576860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.976860 (E_RNA) where: Base-Base interactions energy: -480.228 where: short stacking energy: -213.752 Base-Backbone interact. energy: -0.242 local terms energy: -239.507588 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -64.563 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -785.178199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.178199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.578199 (E_RNA) where: Base-Base interactions energy: -447.409 where: short stacking energy: -192.190 Base-Backbone interact. energy: -0.202 local terms energy: -216.966955 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -717.537614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.537614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.137614 (E_RNA) where: Base-Base interactions energy: -412.579 where: short stacking energy: -185.541 Base-Backbone interact. energy: -0.395 local terms energy: -218.164125 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -692.231855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.231855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.631855 (E_RNA) where: Base-Base interactions energy: -361.231 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.674 local terms energy: -209.727175 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -44.097 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -610.422155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.422155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.022155 (E_RNA) where: Base-Base interactions energy: -345.779 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.948 local terms energy: -195.295222 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -34.498 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -583.568060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.568060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368060 (E_RNA) where: Base-Base interactions energy: -328.668 where: short stacking energy: -142.797 Base-Backbone interact. energy: -0.750 local terms energy: -183.950634 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -564.889162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.489162 (E_RNA) where: Base-Base interactions energy: -272.054 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.406 local terms energy: -188.029756 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -26.690 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -460.896854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.896854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.496854 (E_RNA) where: Base-Base interactions energy: -232.526 where: short stacking energy: -114.627 Base-Backbone interact. energy: 0.407 local terms energy: -169.377841 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -21.331 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -302.609066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.609066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.009066 (E_RNA) where: Base-Base interactions energy: -145.516 where: short stacking energy: -89.843 Base-Backbone interact. energy: 1.817 local terms energy: -155.309313 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -868.106498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.106498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.706498 (E_RNA) where: Base-Base interactions energy: -503.106 where: short stacking energy: -221.704 Base-Backbone interact. energy: -0.704 local terms energy: -250.896566 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -58.356 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -840.379752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.779752 (E_RNA) where: Base-Base interactions energy: -467.676 where: short stacking energy: -196.020 Base-Backbone interact. energy: -1.068 local terms energy: -251.035000 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -61.247 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -775.760313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.760313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.360313 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -181.583 Base-Backbone interact. energy: -0.558 local terms energy: -213.333384 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -43.784 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -719.931297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.931297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.531297 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -172.246 Base-Backbone interact. energy: -2.379 local terms energy: -215.093849 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -700.271610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.271610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271610 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.133 local terms energy: -210.826071 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -610.776912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.776912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.776912 (E_RNA) where: Base-Base interactions energy: -350.375 where: short stacking energy: -155.738 Base-Backbone interact. energy: 2.749 local terms energy: -191.150704 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -41.088 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -568.304111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.304111 (E_RNA) where: Base-Base interactions energy: -318.812 where: short stacking energy: -120.240 Base-Backbone interact. energy: 1.728 local terms energy: -179.219960 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -29.438 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -580.214593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.614593 (E_RNA) where: Base-Base interactions energy: -301.110 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.569 local terms energy: -166.935258 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -31.492 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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -440.627042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.627042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.427042 (E_RNA) where: Base-Base interactions energy: -207.298 where: short stacking energy: -86.686 Base-Backbone interact. energy: 0.247 local terms energy: -172.376620 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -240.533643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.533643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.133643 (E_RNA) where: Base-Base interactions energy: -100.733 where: short stacking energy: -56.365 Base-Backbone interact. energy: 0.178 local terms energy: -134.578891 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: 10.228 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -875.065102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.065102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.665102 (E_RNA) where: Base-Base interactions energy: -518.974 where: short stacking energy: -218.824 Base-Backbone interact. energy: -1.400 local terms energy: -241.290923 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -65.363 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: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -846.982893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.982893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.582893 (E_RNA) where: Base-Base interactions energy: -476.035 where: short stacking energy: -198.917 Base-Backbone interact. energy: -2.262 local terms energy: -246.285910 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -61.119 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -787.815650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.815650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.215650 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -191.433 Base-Backbone interact. energy: -0.659 local terms energy: -223.310876 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -726.645464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.645464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.045464 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -188.039 Base-Backbone interact. energy: -1.475 local terms energy: -220.548939 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -52.114 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -699.773961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.773961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.973961 (E_RNA) where: Base-Base interactions energy: -369.290 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.676 local terms energy: -211.008593 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -36.274 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -672.343613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.343613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.543613 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -185.036 Base-Backbone interact. energy: 1.840 local terms energy: -221.412551 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -64.638 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -606.417731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.017731 (E_RNA) where: Base-Base interactions energy: -318.533 where: short stacking energy: -126.307 Base-Backbone interact. energy: 0.535 local terms energy: -193.019916 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -31.119 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -567.799661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.999661 (E_RNA) where: Base-Base interactions energy: -337.948 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.602 local terms energy: -146.449202 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -26.866 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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -448.287967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.287967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.487967 (E_RNA) where: Base-Base interactions energy: -233.105 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.132 local terms energy: -150.250948 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -21.211 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -224.564265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.564265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.164265 (E_RNA) where: Base-Base interactions energy: -83.533 where: short stacking energy: -43.369 Base-Backbone interact. energy: -0.524 local terms energy: -126.106657 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: 0.785 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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -873.276136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.276136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.876136 (E_RNA) where: Base-Base interactions energy: -502.063 where: short stacking energy: -217.507 Base-Backbone interact. energy: -1.861 local terms energy: -255.952391 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -67.545 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -819.204766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.204766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.804766 (E_RNA) where: Base-Base interactions energy: -469.595 where: short stacking energy: -203.038 Base-Backbone interact. energy: -0.024 local terms energy: -227.185238 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -53.397 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: 29 Temperature: 1.000000 Total energy: -829.906133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.906133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.106133 (E_RNA) where: Base-Base interactions energy: -467.571 where: short stacking energy: -212.550 Base-Backbone interact. energy: -0.302 local terms energy: -243.233568 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -693.697777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.697777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097777 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -170.524 Base-Backbone interact. energy: -2.648 local terms energy: -202.884895 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -45.147 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -725.427178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.427178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627178 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -178.185 Base-Backbone interact. energy: -1.654 local terms energy: -201.770392 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -46.722 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -653.098899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.098899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698899 (E_RNA) where: Base-Base interactions energy: -381.985 where: short stacking energy: -174.080 Base-Backbone interact. energy: 0.730 local terms energy: -194.442986 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -35.908 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -645.751392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.751392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.551392 (E_RNA) where: Base-Base interactions energy: -355.367 where: short stacking energy: -148.605 Base-Backbone interact. energy: 1.683 local terms energy: -185.867333 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -600.302333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.302333 (E_RNA) where: Base-Base interactions energy: -349.735 where: short stacking energy: -129.440 Base-Backbone interact. energy: -1.035 local terms energy: -186.532732 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -463.393125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.393125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.393125 (E_RNA) where: Base-Base interactions energy: -219.699 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.799 local terms energy: -179.895154 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -208.071791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.071791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.071791 (E_RNA) where: Base-Base interactions energy: -76.266 where: short stacking energy: -62.326 Base-Backbone interact. energy: 2.032 local terms energy: -133.837806 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -2.345 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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -889.979374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.979374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.379374 (E_RNA) where: Base-Base interactions energy: -519.320 where: short stacking energy: -227.380 Base-Backbone interact. energy: -1.721 local terms energy: -257.337766 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -71.047 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -824.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.566722 (E_RNA) where: Base-Base interactions energy: -461.198 where: short stacking energy: -209.282 Base-Backbone interact. energy: -0.828 local terms energy: -241.540029 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -59.348 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: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -813.801565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.801565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.001565 (E_RNA) where: Base-Base interactions energy: -456.308 where: short stacking energy: -202.780 Base-Backbone interact. energy: -2.073 local terms energy: -236.620516 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -661.742173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.742173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.942173 (E_RNA) where: Base-Base interactions energy: -358.722 where: short stacking energy: -158.013 Base-Backbone interact. energy: -2.976 local terms energy: -217.244396 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -38.063 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: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -742.971020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.971020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.171020 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -183.984 Base-Backbone interact. energy: -0.802 local terms energy: -195.563315 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -43.946 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -655.128351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.128351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.528351 (E_RNA) where: Base-Base interactions energy: -365.666 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.726 local terms energy: -195.136733 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -46.471 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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -620.896642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.896642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.296642 (E_RNA) where: Base-Base interactions energy: -344.782 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.933 local terms energy: -172.582064 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -29.491 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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -582.741017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.541017 (E_RNA) where: Base-Base interactions energy: -338.299 where: short stacking energy: -145.115 Base-Backbone interact. energy: 0.606 local terms energy: -174.847847 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -443.537080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.537080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.537080 (E_RNA) where: Base-Base interactions energy: -229.022 where: short stacking energy: -108.575 Base-Backbone interact. energy: -1.718 local terms energy: -149.797360 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -257.355217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.355217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.555217 (E_RNA) where: Base-Base interactions energy: -104.576 where: short stacking energy: -58.863 Base-Backbone interact. energy: -2.376 local terms energy: -121.603301 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: 6.127 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: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -873.789051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.789051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.789051 (E_RNA) where: Base-Base interactions energy: -507.757 where: short stacking energy: -211.724 Base-Backbone interact. energy: -0.321 local terms energy: -248.710896 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -61.153 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -858.279929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.279929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.679929 (E_RNA) where: Base-Base interactions energy: -507.058 where: short stacking energy: -209.402 Base-Backbone interact. energy: -1.375 local terms energy: -229.246076 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -55.029 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -807.997024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.997024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.597024 (E_RNA) where: Base-Base interactions energy: -470.626 where: short stacking energy: -205.043 Base-Backbone interact. energy: 2.437 local terms energy: -217.408068 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -50.655 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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -766.689774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.689774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.489774 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -188.831 Base-Backbone interact. energy: -1.293 local terms energy: -230.598143 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -665.624380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.624380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024380 (E_RNA) where: Base-Base interactions energy: -389.085 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.821 local terms energy: -191.118939 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -646.349403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.349403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549403 (E_RNA) where: Base-Base interactions energy: -349.190 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.216 local terms energy: -214.142725 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -40.922 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -621.725283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.725283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.725283 (E_RNA) where: Base-Base interactions energy: -341.890 where: short stacking energy: -131.041 Base-Backbone interact. energy: -0.101 local terms energy: -171.734065 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -25.576 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: 31 Temperature: 1.250000 Total energy: -584.667005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.667005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.067005 (E_RNA) where: Base-Base interactions energy: -346.958 where: short stacking energy: -154.773 Base-Backbone interact. energy: 3.109 local terms energy: -165.217733 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.853 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: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -476.443083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.443083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.643083 (E_RNA) where: Base-Base interactions energy: -244.882 where: short stacking energy: -103.954 Base-Backbone interact. energy: -2.775 local terms energy: -163.986875 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -14.381 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: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -318.487883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.487883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.287883 (E_RNA) where: Base-Base interactions energy: -143.881 where: short stacking energy: -66.907 Base-Backbone interact. energy: 0.156 local terms energy: -131.562344 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -898.575066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.575066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.175066 (E_RNA) where: Base-Base interactions energy: -523.348 where: short stacking energy: -227.242 Base-Backbone interact. energy: -1.614 local terms energy: -251.213096 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -63.963 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -879.586674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.586674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.386674 (E_RNA) where: Base-Base interactions energy: -512.615 where: short stacking energy: -209.837 Base-Backbone interact. energy: -2.162 local terms energy: -249.609311 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -63.363 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -805.124511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.124511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.124511 (E_RNA) where: Base-Base interactions energy: -459.334 where: short stacking energy: -194.130 Base-Backbone interact. energy: -0.500 local terms energy: -228.290919 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -58.630 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -755.643627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.643627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.043627 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -176.873 Base-Backbone interact. energy: -1.372 local terms energy: -211.355884 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -44.093 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -695.864531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.864531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464531 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -180.631 Base-Backbone interact. energy: -1.149 local terms energy: -223.077112 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -45.460 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -685.796600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.796600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196600 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.907 local terms energy: -195.203728 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -641.690315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.690315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490315 (E_RNA) where: Base-Base interactions energy: -347.884 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.180 local terms energy: -178.426802 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -19.164 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: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -602.977444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.977444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.777444 (E_RNA) where: Base-Base interactions energy: -340.261 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.042 local terms energy: -183.473783 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -28.097 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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -437.129267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.129267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.329267 (E_RNA) where: Base-Base interactions energy: -222.333 where: short stacking energy: -114.030 Base-Backbone interact. energy: -1.833 local terms energy: -157.163733 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -354.311464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.311464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.911464 (E_RNA) where: Base-Base interactions energy: -162.322 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.462 local terms energy: -132.126529 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: 6.358 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -896.531709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.531709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.131709 (E_RNA) where: Base-Base interactions energy: -517.068 where: short stacking energy: -211.752 Base-Backbone interact. energy: -1.460 local terms energy: -255.603344 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -64.930 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -900.028049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.028049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.228049 (E_RNA) where: Base-Base interactions energy: -536.599 where: short stacking energy: -220.452 Base-Backbone interact. energy: -3.914 local terms energy: -240.715147 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -62.475 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -827.291290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.291290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.291290 (E_RNA) where: Base-Base interactions energy: -480.604 where: short stacking energy: -202.953 Base-Backbone interact. energy: -1.243 local terms energy: -228.444299 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -60.276 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -777.126780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.126780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.326780 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -187.674 Base-Backbone interact. energy: 0.021 local terms energy: -219.561994 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -54.405 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -708.431936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.431936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.631936 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -163.459 Base-Backbone interact. energy: -2.318 local terms energy: -206.231244 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -45.542 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: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -673.982857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.982857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.782857 (E_RNA) where: Base-Base interactions energy: -367.284 where: short stacking energy: -146.608 Base-Backbone interact. energy: -1.209 local terms energy: -190.289168 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -619.992582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.992582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192582 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -131.183 Base-Backbone interact. energy: -1.115 local terms energy: -170.229074 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -26.598 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -570.817789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.217789 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -118.119 Base-Backbone interact. energy: 3.032 local terms energy: -157.076238 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -21.260 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -460.490968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.490968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.690968 (E_RNA) where: Base-Base interactions energy: -240.432 where: short stacking energy: -106.451 Base-Backbone interact. energy: 3.615 local terms energy: -158.874444 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -10.466 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -389.834197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.834197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.834197 (E_RNA) where: Base-Base interactions energy: -189.533 where: short stacking energy: -95.101 Base-Backbone interact. energy: -3.740 local terms energy: -133.560892 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -876.997807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.997807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.597807 (E_RNA) where: Base-Base interactions energy: -504.632 where: short stacking energy: -211.303 Base-Backbone interact. energy: 3.159 local terms energy: -253.124801 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -65.264 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -874.879846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.879846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.479846 (E_RNA) where: Base-Base interactions energy: -515.023 where: short stacking energy: -203.382 Base-Backbone interact. energy: -1.051 local terms energy: -236.405081 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -58.981 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -841.526492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.526492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.126492 (E_RNA) where: Base-Base interactions energy: -476.384 where: short stacking energy: -204.188 Base-Backbone interact. energy: -0.563 local terms energy: -242.179055 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -60.074 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -763.552172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.552172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.752172 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -190.960 Base-Backbone interact. energy: -1.137 local terms energy: -219.921553 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -47.106 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -690.436328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.436328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836328 (E_RNA) where: Base-Base interactions energy: -368.535 where: short stacking energy: -151.699 Base-Backbone interact. energy: -3.480 local terms energy: -206.821407 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -691.611132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.611132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.811132 (E_RNA) where: Base-Base interactions energy: -389.796 where: short stacking energy: -151.402 Base-Backbone interact. energy: -2.252 local terms energy: -198.763544 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -604.102134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.102134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102134 (E_RNA) where: Base-Base interactions energy: -356.741 where: short stacking energy: -144.970 Base-Backbone interact. energy: 2.700 local terms energy: -169.061644 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -31.294 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -603.135886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735886 (E_RNA) where: Base-Base interactions energy: -323.803 where: short stacking energy: -121.509 Base-Backbone interact. energy: 0.800 local terms energy: -202.733632 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -34.678 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -433.486907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.486907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486907 (E_RNA) where: Base-Base interactions energy: -218.006 where: short stacking energy: -106.590 Base-Backbone interact. energy: 0.004 local terms energy: -152.485308 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -422.740711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.740711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.940711 (E_RNA) where: Base-Base interactions energy: -206.001 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.303 local terms energy: -151.636917 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -7.076 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: 35 Temperature: 0.900000 Total energy: -889.967660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.967660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.567660 (E_RNA) where: Base-Base interactions energy: -523.693 where: short stacking energy: -212.370 Base-Backbone interact. energy: -0.645 local terms energy: -243.229650 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -63.504 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: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -872.298429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.298429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.898429 (E_RNA) where: Base-Base interactions energy: -503.533 where: short stacking energy: -215.064 Base-Backbone interact. energy: -1.577 local terms energy: -244.788290 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -61.711 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -827.417594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.417594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.617594 (E_RNA) where: Base-Base interactions energy: -475.350 where: short stacking energy: -214.489 Base-Backbone interact. energy: -0.477 local terms energy: -232.791266 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -761.646881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.646881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.846881 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -168.546 Base-Backbone interact. energy: 0.886 local terms energy: -206.197028 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -47.275 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -736.390513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.390513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.190513 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.247 local terms energy: -210.248616 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -701.412425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.412425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.212425 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -174.734 Base-Backbone interact. energy: -1.502 local terms energy: -220.005286 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -48.173 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: 35 Temperature: 1.200000 Total energy: -613.229058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.229058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.629058 (E_RNA) where: Base-Base interactions energy: -328.795 where: short stacking energy: -137.742 Base-Backbone interact. energy: -1.002 local terms energy: -198.832012 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -30.243 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: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -630.792621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.792621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192621 (E_RNA) where: Base-Base interactions energy: -369.047 where: short stacking energy: -166.737 Base-Backbone interact. energy: 0.501 local terms energy: -186.646637 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.835 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -467.460392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.460392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.260392 (E_RNA) where: Base-Base interactions energy: -246.720 where: short stacking energy: -108.626 Base-Backbone interact. energy: -1.119 local terms energy: -158.420925 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -424.821302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.821302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.821302 (E_RNA) where: Base-Base interactions energy: -211.463 where: short stacking energy: -88.499 Base-Backbone interact. energy: -0.075 local terms energy: -150.283649 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -891.874425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.874425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.074425 (E_RNA) where: Base-Base interactions energy: -530.575 where: short stacking energy: -215.251 Base-Backbone interact. energy: -1.016 local terms energy: -241.482592 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -59.500 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -862.476901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.476901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.076901 (E_RNA) where: Base-Base interactions energy: -503.148 where: short stacking energy: -209.694 Base-Backbone interact. energy: -1.518 local terms energy: -235.411023 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -55.393 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -826.560111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.560111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.160111 (E_RNA) where: Base-Base interactions energy: -469.058 where: short stacking energy: -212.127 Base-Backbone interact. energy: -1.179 local terms energy: -233.923173 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -56.723 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -774.556229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.556229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.756229 (E_RNA) where: Base-Base interactions energy: -445.237 where: short stacking energy: -179.458 Base-Backbone interact. energy: -0.873 local terms energy: -209.646921 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -46.764 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -716.513538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.513538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.913538 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -182.426 Base-Backbone interact. energy: -0.654 local terms energy: -195.036970 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -48.470 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -728.136651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.136651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.936651 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -162.312 Base-Backbone interact. energy: -1.856 local terms energy: -205.362384 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -672.639256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.639256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239256 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -153.720 Base-Backbone interact. energy: 1.794 local terms energy: -194.563016 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -35.691 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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -600.292721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.692721 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -154.505 Base-Backbone interact. energy: 1.058 local terms energy: -159.106086 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -36.640 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -413.571594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.571594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.771594 (E_RNA) where: Base-Base interactions energy: -179.460 where: short stacking energy: -90.455 Base-Backbone interact. energy: -0.830 local terms energy: -168.481981 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -8.974 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: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -433.147934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.147934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.947934 (E_RNA) where: Base-Base interactions energy: -201.611 where: short stacking energy: -89.583 Base-Backbone interact. energy: -1.099 local terms energy: -169.237576 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -23.244 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -900.529209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.529209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.129209 (E_RNA) where: Base-Base interactions energy: -526.210 where: short stacking energy: -207.624 Base-Backbone interact. energy: -0.883 local terms energy: -251.036633 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -62.809 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -868.783026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.783026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.383026 (E_RNA) where: Base-Base interactions energy: -503.369 where: short stacking energy: -200.288 Base-Backbone interact. energy: -2.499 local terms energy: -240.515063 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -59.197 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -846.667854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.667854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.067854 (E_RNA) where: Base-Base interactions energy: -492.369 where: short stacking energy: -216.912 Base-Backbone interact. energy: -0.917 local terms energy: -232.782693 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -802.875174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.875174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.475174 (E_RNA) where: Base-Base interactions energy: -468.971 where: short stacking energy: -181.186 Base-Backbone interact. energy: 1.870 local terms energy: -222.373565 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -49.051 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -703.980312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.980312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.580312 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -162.405 Base-Backbone interact. energy: 1.530 local terms energy: -208.565339 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -48.697 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -736.103972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.103972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.303972 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -188.223 Base-Backbone interact. energy: -0.316 local terms energy: -211.396399 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -660.605587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.605587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.405587 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.288 local terms energy: -197.754969 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -597.061079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.861079 (E_RNA) where: Base-Base interactions energy: -336.137 where: short stacking energy: -130.027 Base-Backbone interact. energy: -1.655 local terms energy: -180.069362 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -34.886 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -451.873556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.873556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.673556 (E_RNA) where: Base-Base interactions energy: -228.916 where: short stacking energy: -114.431 Base-Backbone interact. energy: -0.047 local terms energy: -152.710500 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -419.388831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.388831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.588831 (E_RNA) where: Base-Base interactions energy: -196.875 where: short stacking energy: -82.534 Base-Backbone interact. energy: 0.163 local terms energy: -157.875996 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -1.016 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -905.413966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.413966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.013966 (E_RNA) where: Base-Base interactions energy: -540.069 where: short stacking energy: -216.404 Base-Backbone interact. energy: -0.897 local terms energy: -242.048004 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -61.813 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -875.854816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.854816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.054816 (E_RNA) where: Base-Base interactions energy: -514.007 where: short stacking energy: -211.207 Base-Backbone interact. energy: -0.547 local terms energy: -242.500772 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -61.135 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -806.419978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.419978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.019978 (E_RNA) where: Base-Base interactions energy: -468.865 where: short stacking energy: -184.438 Base-Backbone interact. energy: 1.724 local terms energy: -216.878691 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.296 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: 38 Temperature: 1.050000 Total energy: -816.112847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.112847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.312847 (E_RNA) where: Base-Base interactions energy: -465.219 where: short stacking energy: -211.950 Base-Backbone interact. energy: -1.588 local terms energy: -230.506195 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -63.308 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -751.890113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.890113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.490113 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -163.152 Base-Backbone interact. energy: 0.382 local terms energy: -212.560968 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -46.820 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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -701.968557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.968557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.168557 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -180.241 Base-Backbone interact. energy: -0.551 local terms energy: -217.081184 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -571.604120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.604120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.004120 (E_RNA) where: Base-Base interactions energy: -306.814 where: short stacking energy: -134.074 Base-Backbone interact. energy: 0.860 local terms energy: -190.049790 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -25.883 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -600.859130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.459130 (E_RNA) where: Base-Base interactions energy: -336.018 where: short stacking energy: -153.777 Base-Backbone interact. energy: 4.060 local terms energy: -191.501571 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -36.797 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -499.087390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.087390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.687390 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -113.644 Base-Backbone interact. energy: 0.460 local terms energy: -152.982730 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -395.110150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.110150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.910150 (E_RNA) where: Base-Base interactions energy: -193.876 where: short stacking energy: -86.169 Base-Backbone interact. energy: -1.436 local terms energy: -138.598250 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -3.680 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -916.816664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.816664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.416664 (E_RNA) where: Base-Base interactions energy: -545.718 where: short stacking energy: -214.737 Base-Backbone interact. energy: -1.404 local terms energy: -247.295283 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -62.705 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: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -863.422811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.422811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.022811 (E_RNA) where: Base-Base interactions energy: -487.360 where: short stacking energy: -200.799 Base-Backbone interact. energy: -1.846 local terms energy: -251.816539 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -60.569 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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -822.313226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.313226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.513226 (E_RNA) where: Base-Base interactions energy: -479.858 where: short stacking energy: -207.701 Base-Backbone interact. energy: 0.906 local terms energy: -224.561671 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -814.667717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.667717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.867717 (E_RNA) where: Base-Base interactions energy: -475.153 where: short stacking energy: -202.125 Base-Backbone interact. energy: -0.434 local terms energy: -220.279801 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -57.279 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: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -760.317129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.317129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.717129 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.968 local terms energy: -208.035382 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -44.732 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -702.979415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.979415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.579415 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -173.963 Base-Backbone interact. energy: -3.090 local terms energy: -217.678769 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -45.535 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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -589.676652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.676652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.476652 (E_RNA) where: Base-Base interactions energy: -324.167 where: short stacking energy: -132.205 Base-Backbone interact. energy: -1.690 local terms energy: -184.619726 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -570.051262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.051262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.451262 (E_RNA) where: Base-Base interactions energy: -320.682 where: short stacking energy: -127.622 Base-Backbone interact. energy: 1.191 local terms energy: -174.960016 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -25.947 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: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -483.347041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.347041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.947041 (E_RNA) where: Base-Base interactions energy: -252.171 where: short stacking energy: -104.023 Base-Backbone interact. energy: -0.965 local terms energy: -152.811634 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -2.190 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -409.305381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.305381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.105381 (E_RNA) where: Base-Base interactions energy: -199.839 where: short stacking energy: -89.340 Base-Backbone interact. energy: -1.870 local terms energy: -155.396309 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -877.207299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.207299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.807299 (E_RNA) where: Base-Base interactions energy: -509.191 where: short stacking energy: -206.921 Base-Backbone interact. energy: -0.096 local terms energy: -245.520248 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -64.249 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: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -885.872516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.872516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.472516 (E_RNA) where: Base-Base interactions energy: -531.698 where: short stacking energy: -208.009 Base-Backbone interact. energy: -0.280 local terms energy: -231.494966 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -59.100 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -873.286789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.286789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.686789 (E_RNA) where: Base-Base interactions energy: -508.047 where: short stacking energy: -210.362 Base-Backbone interact. energy: -0.682 local terms energy: -252.958349 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -59.766 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: 40 Temperature: 1.050000 Total energy: -800.208338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.208338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.808338 (E_RNA) where: Base-Base interactions energy: -447.310 where: short stacking energy: -197.234 Base-Backbone interact. energy: -1.091 local terms energy: -229.407174 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -54.527 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -765.958285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.958285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.358285 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -185.929 Base-Backbone interact. energy: -0.088 local terms energy: -220.294355 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -51.664 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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -668.888517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.888517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088517 (E_RNA) where: Base-Base interactions energy: -380.094 where: short stacking energy: -163.943 Base-Backbone interact. energy: -3.503 local terms energy: -193.491389 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -600.052064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.052064 (E_RNA) where: Base-Base interactions energy: -328.525 where: short stacking energy: -134.454 Base-Backbone interact. energy: -2.746 local terms energy: -178.781218 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -22.868 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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -549.924178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.524178 (E_RNA) where: Base-Base interactions energy: -293.651 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.890 local terms energy: -177.983103 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -25.660 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -478.143879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.143879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.743879 (E_RNA) where: Base-Base interactions energy: -231.909 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.979 local terms energy: -167.855647 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -24.072 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -439.532417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.532417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932417 (E_RNA) where: Base-Base interactions energy: -247.501 where: short stacking energy: -125.755 Base-Backbone interact. energy: -0.728 local terms energy: -133.703177 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -17.430 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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -874.764904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.764904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.164904 (E_RNA) where: Base-Base interactions energy: -513.712 where: short stacking energy: -222.631 Base-Backbone interact. energy: -0.883 local terms energy: -239.570261 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -60.273 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: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -923.257283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.257283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.657283 (E_RNA) where: Base-Base interactions energy: -551.264 where: short stacking energy: -214.423 Base-Backbone interact. energy: -2.065 local terms energy: -249.328203 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -68.157 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -855.264851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.264851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.864851 (E_RNA) where: Base-Base interactions energy: -498.634 where: short stacking energy: -214.597 Base-Backbone interact. energy: -0.368 local terms energy: -242.862926 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -817.367898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.367898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.967898 (E_RNA) where: Base-Base interactions energy: -468.356 where: short stacking energy: -217.143 Base-Backbone interact. energy: -0.658 local terms energy: -225.953242 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -71.042 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: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -700.669504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.669504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069504 (E_RNA) where: Base-Base interactions energy: -377.929 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.786 local terms energy: -201.354757 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -40.422 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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -662.242741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.242741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442741 (E_RNA) where: Base-Base interactions energy: -367.421 where: short stacking energy: -168.436 Base-Backbone interact. energy: -2.690 local terms energy: -200.331435 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -594.789335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.789335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.389335 (E_RNA) where: Base-Base interactions energy: -307.148 where: short stacking energy: -126.927 Base-Backbone interact. energy: -1.485 local terms energy: -199.756070 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -35.151 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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -518.730391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.730391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.130391 (E_RNA) where: Base-Base interactions energy: -297.277 where: short stacking energy: -122.458 Base-Backbone interact. energy: 5.877 local terms energy: -160.730344 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -26.965 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -441.470812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.470812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.270812 (E_RNA) where: Base-Base interactions energy: -232.955 where: short stacking energy: -106.854 Base-Backbone interact. energy: 0.089 local terms energy: -138.405605 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -431.372012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.372012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.772012 (E_RNA) where: Base-Base interactions energy: -233.018 where: short stacking energy: -108.433 Base-Backbone interact. energy: 1.163 local terms energy: -141.916989 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -20.819 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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -916.634793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.634793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.034793 (E_RNA) where: Base-Base interactions energy: -549.561 where: short stacking energy: -217.704 Base-Backbone interact. energy: -3.248 local terms energy: -243.224942 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -63.923 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -861.988563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.988563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.188563 (E_RNA) where: Base-Base interactions energy: -500.681 where: short stacking energy: -202.845 Base-Backbone interact. energy: 0.155 local terms energy: -242.663280 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -58.749 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -850.075232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.075232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.875232 (E_RNA) where: Base-Base interactions energy: -490.265 where: short stacking energy: -206.493 Base-Backbone interact. energy: 5.762 local terms energy: -250.371608 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -59.111 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -830.647628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.647628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.247628 (E_RNA) where: Base-Base interactions energy: -461.510 where: short stacking energy: -200.007 Base-Backbone interact. energy: -1.274 local terms energy: -245.463183 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -54.573 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -709.093907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.093907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693907 (E_RNA) where: Base-Base interactions energy: -381.047 where: short stacking energy: -174.298 Base-Backbone interact. energy: -1.382 local terms energy: -204.264409 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -42.988 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -691.239217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.239217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.639217 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -164.142 Base-Backbone interact. energy: -1.217 local terms energy: -204.541191 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -625.006404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.006404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806404 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -155.275 Base-Backbone interact. energy: 0.071 local terms energy: -197.087694 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -527.416157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.416157 (E_RNA) where: Base-Base interactions energy: -279.770 where: short stacking energy: -118.646 Base-Backbone interact. energy: 0.172 local terms energy: -175.817626 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -433.333003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.333003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.333003 (E_RNA) where: Base-Base interactions energy: -225.869 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.145 local terms energy: -144.318743 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -433.862785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.862785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.262785 (E_RNA) where: Base-Base interactions energy: -232.657 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.560 local terms energy: -134.045948 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -914.105186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.105186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.705186 (E_RNA) where: Base-Base interactions energy: -543.531 where: short stacking energy: -218.412 Base-Backbone interact. energy: -2.094 local terms energy: -246.080246 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -60.699 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -863.249444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.249444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.849444 (E_RNA) where: Base-Base interactions energy: -508.770 where: short stacking energy: -223.690 Base-Backbone interact. energy: -1.160 local terms energy: -230.919181 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -60.579 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: 43 Temperature: 1.000000 Total energy: -847.272304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.272304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.872304 (E_RNA) where: Base-Base interactions energy: -484.838 where: short stacking energy: -196.918 Base-Backbone interact. energy: -0.544 local terms energy: -239.490907 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -58.422 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: 43 Temperature: 1.050000 Total energy: -810.351159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.351159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.551159 (E_RNA) where: Base-Base interactions energy: -460.002 where: short stacking energy: -208.980 Base-Backbone interact. energy: -0.928 local terms energy: -230.621819 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -64.831 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -717.723517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.723517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.323517 (E_RNA) where: Base-Base interactions energy: -378.042 where: short stacking energy: -161.522 Base-Backbone interact. energy: -1.860 local terms energy: -215.421360 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -31.509 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -643.120526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.120526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.920526 (E_RNA) where: Base-Base interactions energy: -355.413 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.743 local terms energy: -198.764340 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -35.149 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -658.459565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.459565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259565 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -148.804 Base-Backbone interact. energy: -1.755 local terms energy: -205.628276 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -539.817126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.817126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.817126 (E_RNA) where: Base-Base interactions energy: -311.909 where: short stacking energy: -132.324 Base-Backbone interact. energy: -2.771 local terms energy: -153.136940 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -443.728073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.728073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.928073 (E_RNA) where: Base-Base interactions energy: -210.674 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.655 local terms energy: -167.599651 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -19.999 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: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -458.538079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.538079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.138079 (E_RNA) where: Base-Base interactions energy: -236.332 where: short stacking energy: -112.648 Base-Backbone interact. energy: -1.515 local terms energy: -152.291930 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -12.449 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -935.918702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.918702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.118702 (E_RNA) where: Base-Base interactions energy: -567.567 where: short stacking energy: -237.587 Base-Backbone interact. energy: 0.406 local terms energy: -249.957705 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -67.632 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -878.718061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.718061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.118061 (E_RNA) where: Base-Base interactions energy: -516.283 where: short stacking energy: -221.597 Base-Backbone interact. energy: -2.058 local terms energy: -239.777094 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -59.220 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -838.938931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.938931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.738931 (E_RNA) where: Base-Base interactions energy: -491.224 where: short stacking energy: -219.091 Base-Backbone interact. energy: 4.248 local terms energy: -236.762048 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -61.348 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: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -801.831985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.831985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.431985 (E_RNA) where: Base-Base interactions energy: -464.372 where: short stacking energy: -201.474 Base-Backbone interact. energy: -1.345 local terms energy: -213.714226 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -57.050 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: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -721.902992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.902992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502992 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.944 local terms energy: -193.628994 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -40.679 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -645.021546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.021546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021546 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -156.512 Base-Backbone interact. energy: -2.516 local terms energy: -193.876960 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -39.269 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -675.923121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.923121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.123121 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -147.447 Base-Backbone interact. energy: 1.209 local terms energy: -203.893190 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -563.169897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.169897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.569897 (E_RNA) where: Base-Base interactions energy: -288.224 where: short stacking energy: -110.287 Base-Backbone interact. energy: -0.949 local terms energy: -198.396746 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -33.796 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -433.536090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.536090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.736090 (E_RNA) where: Base-Base interactions energy: -215.515 where: short stacking energy: -102.163 Base-Backbone interact. energy: -1.162 local terms energy: -161.059418 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -485.340377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.340377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.340377 (E_RNA) where: Base-Base interactions energy: -237.607 where: short stacking energy: -100.056 Base-Backbone interact. energy: -1.656 local terms energy: -165.077544 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -24.594 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: 45 Temperature: 0.900000 Total energy: -935.577195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.577195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.977195 (E_RNA) where: Base-Base interactions energy: -552.626 where: short stacking energy: -235.142 Base-Backbone interact. energy: -2.385 local terms energy: -259.966507 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -69.354 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -881.649092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.649092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.849092 (E_RNA) where: Base-Base interactions energy: -531.499 where: short stacking energy: -228.430 Base-Backbone interact. energy: -0.581 local terms energy: -230.768668 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -58.759 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -818.302761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.302761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.502761 (E_RNA) where: Base-Base interactions energy: -466.529 where: short stacking energy: -191.501 Base-Backbone interact. energy: 1.088 local terms energy: -234.062548 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -805.822142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.822142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.422142 (E_RNA) where: Base-Base interactions energy: -453.472 where: short stacking energy: -177.218 Base-Backbone interact. energy: -1.685 local terms energy: -228.264940 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -46.827 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -713.684734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.684734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084734 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.529 local terms energy: -212.484136 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -42.063 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -691.806406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.806406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.806406 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -149.914 Base-Backbone interact. energy: -2.443 local terms energy: -220.320409 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -661.604978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.604978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.204978 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.230 local terms energy: -189.404138 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -40.956 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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -577.572377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.372377 (E_RNA) where: Base-Base interactions energy: -325.017 where: short stacking energy: -141.775 Base-Backbone interact. energy: 0.458 local terms energy: -182.813028 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -438.831705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.831705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.831705 (E_RNA) where: Base-Base interactions energy: -219.984 where: short stacking energy: -100.041 Base-Backbone interact. energy: -2.593 local terms energy: -153.254937 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -610.116010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.116010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.316010 (E_RNA) where: Base-Base interactions energy: -337.575 where: short stacking energy: -131.181 Base-Backbone interact. energy: -0.161 local terms energy: -153.580237 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -31.186 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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -923.578046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.578046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.178046 (E_RNA) where: Base-Base interactions energy: -543.204 where: short stacking energy: -228.512 Base-Backbone interact. energy: -0.640 local terms energy: -257.334238 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -73.579 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: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -888.572600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.572600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.772600 (E_RNA) where: Base-Base interactions energy: -516.647 where: short stacking energy: -219.221 Base-Backbone interact. energy: 0.263 local terms energy: -253.388996 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -61.468 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -848.842487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.842487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.242487 (E_RNA) where: Base-Base interactions energy: -492.629 where: short stacking energy: -213.439 Base-Backbone interact. energy: -1.318 local terms energy: -234.295807 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -789.190299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.190299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.790299 (E_RNA) where: Base-Base interactions energy: -450.532 where: short stacking energy: -183.197 Base-Backbone interact. energy: -0.413 local terms energy: -215.844932 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -54.120 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -712.488003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.488003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888003 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.385 local terms energy: -201.767835 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -46.559 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -672.140586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.140586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140586 (E_RNA) where: Base-Base interactions energy: -383.887 where: short stacking energy: -155.017 Base-Backbone interact. energy: -1.295 local terms energy: -205.959216 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -36.461 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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -672.037971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.037971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.837971 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -154.917 Base-Backbone interact. energy: -1.378 local terms energy: -212.068845 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -533.081827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.081827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.281827 (E_RNA) where: Base-Base interactions energy: -280.408 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.156 local terms energy: -169.718384 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -23.249 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: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -672.675493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.675493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.075493 (E_RNA) where: Base-Base interactions energy: -365.217 where: short stacking energy: -162.547 Base-Backbone interact. energy: 0.208 local terms energy: -187.066352 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.999 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -430.053185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.053185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.253185 (E_RNA) where: Base-Base interactions energy: -209.896 where: short stacking energy: -99.601 Base-Backbone interact. energy: 0.451 local terms energy: -155.808210 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -15.723 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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -927.073899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.073899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.673899 (E_RNA) where: Base-Base interactions energy: -549.550 where: short stacking energy: -226.982 Base-Backbone interact. energy: -2.160 local terms energy: -252.963883 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -72.828 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -886.250439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.250439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.450439 (E_RNA) where: Base-Base interactions energy: -532.676 where: short stacking energy: -234.073 Base-Backbone interact. energy: -0.258 local terms energy: -234.517146 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -61.968 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -836.452952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.452952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.652952 (E_RNA) where: Base-Base interactions energy: -475.971 where: short stacking energy: -204.255 Base-Backbone interact. energy: -1.890 local terms energy: -239.792216 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -786.798772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.798772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.998772 (E_RNA) where: Base-Base interactions energy: -448.173 where: short stacking energy: -191.382 Base-Backbone interact. energy: -2.215 local terms energy: -217.609959 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -60.725 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: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -696.754413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.754413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554413 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -150.823 Base-Backbone interact. energy: -1.872 local terms energy: -225.222044 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -647.668156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.668156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.668156 (E_RNA) where: Base-Base interactions energy: -377.155 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.460 local terms energy: -189.053065 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -39.135 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -673.840281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.840281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640281 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -152.949 Base-Backbone interact. energy: -1.613 local terms energy: -220.212914 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -661.927443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.927443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927443 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -134.467 Base-Backbone interact. energy: -0.882 local terms energy: -183.586817 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -29.553 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: 47 Temperature: 1.300000 Total energy: -503.256897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.256897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.456897 (E_RNA) where: Base-Base interactions energy: -266.407 where: short stacking energy: -121.105 Base-Backbone interact. energy: -1.301 local terms energy: -161.749240 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -432.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.700026 (E_RNA) where: Base-Base interactions energy: -204.103 where: short stacking energy: -85.988 Base-Backbone interact. energy: -1.007 local terms energy: -164.590144 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -876.317587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.317587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.717587 (E_RNA) where: Base-Base interactions energy: -515.753 where: short stacking energy: -221.217 Base-Backbone interact. energy: -1.150 local terms energy: -238.814131 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -56.372 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -916.308646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.308646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.108646 (E_RNA) where: Base-Base interactions energy: -551.505 where: short stacking energy: -226.341 Base-Backbone interact. energy: 0.184 local terms energy: -249.787325 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -71.058 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -835.452656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.452656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.852656 (E_RNA) where: Base-Base interactions energy: -482.432 where: short stacking energy: -215.980 Base-Backbone interact. energy: -0.383 local terms energy: -232.037304 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -801.678065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.678065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.878065 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -187.738 Base-Backbone interact. energy: -0.622 local terms energy: -242.905755 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -57.034 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -743.188553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.188553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.588553 (E_RNA) where: Base-Base interactions energy: -396.608 where: short stacking energy: -180.505 Base-Backbone interact. energy: -1.046 local terms energy: -224.934707 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -50.025 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -641.924972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.924972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724972 (E_RNA) where: Base-Base interactions energy: -363.674 where: short stacking energy: -171.059 Base-Backbone interact. energy: 1.009 local terms energy: -200.060056 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -697.150766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.150766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.350766 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -153.371 Base-Backbone interact. energy: 0.687 local terms energy: -200.027562 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -659.079596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.079596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679596 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -153.735 Base-Backbone interact. energy: -2.100 local terms energy: -178.191609 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -29.352 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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -560.237275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.837275 (E_RNA) where: Base-Base interactions energy: -286.757 where: short stacking energy: -136.390 Base-Backbone interact. energy: -1.384 local terms energy: -194.696866 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -37.948 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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -409.648324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.648324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.848324 (E_RNA) where: Base-Base interactions energy: -198.514 where: short stacking energy: -100.909 Base-Backbone interact. energy: -1.558 local terms energy: -144.776869 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -4.407 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -872.820976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.820976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.420976 (E_RNA) where: Base-Base interactions energy: -499.406 where: short stacking energy: -216.362 Base-Backbone interact. energy: -1.705 local terms energy: -249.309905 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -57.472 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -914.825337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.825337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.225337 (E_RNA) where: Base-Base interactions energy: -543.107 where: short stacking energy: -214.820 Base-Backbone interact. energy: -3.222 local terms energy: -247.897078 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -61.873 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -838.726476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.726476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.726476 (E_RNA) where: Base-Base interactions energy: -467.873 where: short stacking energy: -203.712 Base-Backbone interact. energy: -2.184 local terms energy: -251.670325 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -63.097 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: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -805.081595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.081595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.481595 (E_RNA) where: Base-Base interactions energy: -456.562 where: short stacking energy: -196.650 Base-Backbone interact. energy: -0.468 local terms energy: -227.450828 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -58.020 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: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -785.948341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.948341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.348341 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -196.055 Base-Backbone interact. energy: -0.501 local terms energy: -223.378935 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -52.809 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -753.434982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.434982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.434982 (E_RNA) where: Base-Base interactions energy: -445.046 where: short stacking energy: -164.789 Base-Backbone interact. energy: -1.540 local terms energy: -216.848422 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -659.126667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.126667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126667 (E_RNA) where: Base-Base interactions energy: -379.081 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.926 local terms energy: -198.119512 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -42.587 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -664.685580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.685580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.085580 (E_RNA) where: Base-Base interactions energy: -363.534 where: short stacking energy: -151.011 Base-Backbone interact. energy: -0.404 local terms energy: -180.147063 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -43.966 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: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -510.569643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.569643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.369643 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.474 local terms energy: -169.940072 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -411.819515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.819515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.419515 (E_RNA) where: Base-Base interactions energy: -202.836 where: short stacking energy: -93.008 Base-Backbone interact. energy: 0.717 local terms energy: -150.300527 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -922.019977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.019977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.419977 (E_RNA) where: Base-Base interactions energy: -541.102 where: short stacking energy: -223.710 Base-Backbone interact. energy: -1.795 local terms energy: -258.522952 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -69.509 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -870.507804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.507804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.107804 (E_RNA) where: Base-Base interactions energy: -509.281 where: short stacking energy: -211.502 Base-Backbone interact. energy: -1.349 local terms energy: -237.477486 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -56.923 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -847.613785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.613785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.613785 (E_RNA) where: Base-Base interactions energy: -489.469 where: short stacking energy: -211.168 Base-Backbone interact. energy: 0.569 local terms energy: -241.713732 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -63.530 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: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -796.572644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.572644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.972644 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -198.905 Base-Backbone interact. energy: 0.396 local terms energy: -230.058302 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -55.472 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -772.298709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.298709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.298709 (E_RNA) where: Base-Base interactions energy: -456.765 where: short stacking energy: -189.954 Base-Backbone interact. energy: -1.986 local terms energy: -223.547416 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -62.639 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: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -746.347507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.347507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.547507 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -175.647 Base-Backbone interact. energy: 0.181 local terms energy: -213.496328 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -740.590043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.590043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.790043 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -175.877 Base-Backbone interact. energy: -1.439 local terms energy: -213.325354 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -633.888120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.888120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.488120 (E_RNA) where: Base-Base interactions energy: -343.568 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.429 local terms energy: -203.490718 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -40.416 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -489.290414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.290414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.690414 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -121.889 Base-Backbone interact. energy: 0.985 local terms energy: -169.367285 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -430.832502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.832502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.032502 (E_RNA) where: Base-Base interactions energy: -209.081 where: short stacking energy: -101.528 Base-Backbone interact. energy: 2.139 local terms energy: -159.091012 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -19.123 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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -941.228144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.228144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.828144 (E_RNA) where: Base-Base interactions energy: -553.647 where: short stacking energy: -233.355 Base-Backbone interact. energy: 0.192 local terms energy: -265.372836 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -63.608 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: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -863.068546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.068546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.268546 (E_RNA) where: Base-Base interactions energy: -504.014 where: short stacking energy: -210.524 Base-Backbone interact. energy: -0.572 local terms energy: -239.682165 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -60.148 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -878.231490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.231490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.631490 (E_RNA) where: Base-Base interactions energy: -511.629 where: short stacking energy: -229.707 Base-Backbone interact. energy: -0.740 local terms energy: -245.262221 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -758.586457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.586457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.586457 (E_RNA) where: Base-Base interactions energy: -450.170 where: short stacking energy: -166.880 Base-Backbone interact. energy: -1.378 local terms energy: -217.038765 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -40.041 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: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -804.675922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.675922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.075922 (E_RNA) where: Base-Base interactions energy: -453.710 where: short stacking energy: -186.041 Base-Backbone interact. energy: -0.490 local terms energy: -229.876451 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -61.998 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -741.179154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.179154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.379154 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -160.157 Base-Backbone interact. energy: -1.172 local terms energy: -204.604722 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -721.763147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.763147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.363147 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -155.951 Base-Backbone interact. energy: 1.347 local terms energy: -213.539984 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -51.789 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -626.096432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.096432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696432 (E_RNA) where: Base-Base interactions energy: -361.389 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.766 local terms energy: -177.541948 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -36.356 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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -468.761859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.761859 (E_RNA) where: Base-Base interactions energy: -259.446 where: short stacking energy: -103.840 Base-Backbone interact. energy: 2.255 local terms energy: -139.571415 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -439.953902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.953902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953902 (E_RNA) where: Base-Base interactions energy: -237.731 where: short stacking energy: -112.607 Base-Backbone interact. energy: -1.333 local terms energy: -137.889461 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -921.470211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.470211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.870211 (E_RNA) where: Base-Base interactions energy: -542.977 where: short stacking energy: -230.565 Base-Backbone interact. energy: -0.958 local terms energy: -256.934933 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -67.887 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -868.441723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.441723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.041723 (E_RNA) where: Base-Base interactions energy: -510.941 where: short stacking energy: -230.493 Base-Backbone interact. energy: -0.999 local terms energy: -243.101711 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -72.187 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -855.406914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.406914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.806914 (E_RNA) where: Base-Base interactions energy: -487.799 where: short stacking energy: -212.284 Base-Backbone interact. energy: -0.844 local terms energy: -246.163980 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -753.043033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.043033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.043033 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.759 local terms energy: -212.887566 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -43.122 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -799.944079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.944079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.144079 (E_RNA) where: Base-Base interactions energy: -479.055 where: short stacking energy: -197.246 Base-Backbone interact. energy: -1.498 local terms energy: -200.591268 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -54.862 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -724.184482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.184482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784482 (E_RNA) where: Base-Base interactions energy: -401.994 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.111 local terms energy: -199.678979 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -37.816 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -727.936415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.936415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136415 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -167.735 Base-Backbone interact. energy: -1.345 local terms energy: -222.481243 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -628.934386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.934386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.334386 (E_RNA) where: Base-Base interactions energy: -351.413 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.551 local terms energy: -192.370393 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -43.155 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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -483.397988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.397988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.997988 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -94.940 Base-Backbone interact. energy: 0.414 local terms energy: -160.346586 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -410.917634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.917634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.717634 (E_RNA) where: Base-Base interactions energy: -208.649 where: short stacking energy: -103.491 Base-Backbone interact. energy: 4.651 local terms energy: -145.719490 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -7.530 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: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -920.499339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.499339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.899339 (E_RNA) where: Base-Base interactions energy: -525.242 where: short stacking energy: -232.958 Base-Backbone interact. energy: -1.768 local terms energy: -272.888740 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -76.464 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -887.661212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.661212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.261212 (E_RNA) where: Base-Base interactions energy: -531.376 where: short stacking energy: -232.133 Base-Backbone interact. energy: 0.217 local terms energy: -234.102573 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -65.045 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -856.184477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.184477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.384477 (E_RNA) where: Base-Base interactions energy: -518.364 where: short stacking energy: -210.413 Base-Backbone interact. energy: 0.688 local terms energy: -219.708004 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -828.367803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.367803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.967803 (E_RNA) where: Base-Base interactions energy: -478.520 where: short stacking energy: -202.313 Base-Backbone interact. energy: 0.838 local terms energy: -228.285537 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -56.320 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -719.767488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.767488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.767488 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -178.776 Base-Backbone interact. energy: -2.513 local terms energy: -204.193242 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -49.339 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -674.881925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.881925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.281925 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.786 local terms energy: -196.836628 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -36.603 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -689.753215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.753215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553215 (E_RNA) where: Base-Base interactions energy: -383.032 where: short stacking energy: -169.422 Base-Backbone interact. energy: -1.097 local terms energy: -190.424772 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -45.601 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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -578.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.380084 (E_RNA) where: Base-Base interactions energy: -307.326 where: short stacking energy: -134.756 Base-Backbone interact. energy: -1.077 local terms energy: -183.977410 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -34.667 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -483.830727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.830727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.830727 (E_RNA) where: Base-Base interactions energy: -240.419 where: short stacking energy: -100.000 Base-Backbone interact. energy: -1.577 local terms energy: -169.834636 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -420.494325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.494325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.294325 (E_RNA) where: Base-Base interactions energy: -217.683 where: short stacking energy: -102.736 Base-Backbone interact. energy: 2.712 local terms energy: -144.323418 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -8.451 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -894.111036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.111036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.111036 (E_RNA) where: Base-Base interactions energy: -530.368 where: short stacking energy: -224.697 Base-Backbone interact. energy: 0.684 local terms energy: -247.427804 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -65.036 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -894.890089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.890089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.490089 (E_RNA) where: Base-Base interactions energy: -530.727 where: short stacking energy: -219.316 Base-Backbone interact. energy: -1.745 local terms energy: -240.018308 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -60.522 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -871.930601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.930601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.930601 (E_RNA) where: Base-Base interactions energy: -523.523 where: short stacking energy: -213.347 Base-Backbone interact. energy: 0.929 local terms energy: -232.336992 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -55.694 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -824.393905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.393905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.993905 (E_RNA) where: Base-Base interactions energy: -470.478 where: short stacking energy: -218.131 Base-Backbone interact. energy: 0.865 local terms energy: -232.381138 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -67.414 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: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -745.077852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.077852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.077852 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -182.185 Base-Backbone interact. energy: -0.416 local terms energy: -210.825172 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -736.896328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.896328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.696328 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.259 local terms energy: -214.292951 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -51.181 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -672.524581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924581 (E_RNA) where: Base-Base interactions energy: -358.740 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.257 local terms energy: -192.927828 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -550.785634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.785634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.385634 (E_RNA) where: Base-Base interactions energy: -306.527 where: short stacking energy: -127.450 Base-Backbone interact. energy: 1.032 local terms energy: -158.890675 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -25.684 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -493.775577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.775577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.375577 (E_RNA) where: Base-Base interactions energy: -254.190 where: short stacking energy: -115.979 Base-Backbone interact. energy: -1.709 local terms energy: -169.477465 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -427.127872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.127872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.727872 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -100.068 Base-Backbone interact. energy: -0.727 local terms energy: -158.972389 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -908.072710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.072710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.072710 (E_RNA) where: Base-Base interactions energy: -528.741 where: short stacking energy: -222.859 Base-Backbone interact. energy: -1.036 local terms energy: -261.296567 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -72.879 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: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -896.887586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.887586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.487586 (E_RNA) where: Base-Base interactions energy: -530.034 where: short stacking energy: -227.533 Base-Backbone interact. energy: -1.418 local terms energy: -243.035323 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -67.953 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -844.025305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.025305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.625305 (E_RNA) where: Base-Base interactions energy: -485.839 where: short stacking energy: -198.771 Base-Backbone interact. energy: 1.303 local terms energy: -246.089263 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -749.479014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.479014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.879014 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -177.097 Base-Backbone interact. energy: -0.494 local terms energy: -222.464560 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -52.378 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -775.648655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.648655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.048655 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -188.505 Base-Backbone interact. energy: -1.087 local terms energy: -214.363523 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -49.503 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -726.603262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.603262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.003262 (E_RNA) where: Base-Base interactions energy: -443.782 where: short stacking energy: -169.736 Base-Backbone interact. energy: -1.040 local terms energy: -197.182201 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -655.914467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.914467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.714467 (E_RNA) where: Base-Base interactions energy: -336.552 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.365 local terms energy: -203.797662 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -35.492 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -558.714034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.714034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.514034 (E_RNA) where: Base-Base interactions energy: -300.176 where: short stacking energy: -126.281 Base-Backbone interact. energy: 3.157 local terms energy: -182.495033 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -29.177 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -510.612119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.612119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.412119 (E_RNA) where: Base-Base interactions energy: -272.617 where: short stacking energy: -131.295 Base-Backbone interact. energy: -1.663 local terms energy: -166.132589 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -435.077115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.077115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277115 (E_RNA) where: Base-Base interactions energy: -226.542 where: short stacking energy: -102.669 Base-Backbone interact. energy: -1.677 local terms energy: -142.057547 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -15.533 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -917.792292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.792292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.992292 (E_RNA) where: Base-Base interactions energy: -536.758 where: short stacking energy: -237.896 Base-Backbone interact. energy: -1.230 local terms energy: -261.003845 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -71.030 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -916.441061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.441061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.041061 (E_RNA) where: Base-Base interactions energy: -535.881 where: short stacking energy: -229.897 Base-Backbone interact. energy: -1.201 local terms energy: -256.958985 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -68.732 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -888.743249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.743249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.143249 (E_RNA) where: Base-Base interactions energy: -527.090 where: short stacking energy: -216.614 Base-Backbone interact. energy: 1.518 local terms energy: -242.572178 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -792.591318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.591318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.991318 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -189.292 Base-Backbone interact. energy: -1.522 local terms energy: -229.837639 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -51.549 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -778.311140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.311140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.711140 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -189.027 Base-Backbone interact. energy: -1.165 local terms energy: -210.980477 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -56.418 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -687.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570601 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.277 local terms energy: -196.988757 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -684.592603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.792603 (E_RNA) where: Base-Base interactions energy: -372.652 where: short stacking energy: -147.827 Base-Backbone interact. energy: 0.212 local terms energy: -193.351791 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -559.119883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.319883 (E_RNA) where: Base-Base interactions energy: -287.974 where: short stacking energy: -123.814 Base-Backbone interact. energy: 0.771 local terms energy: -189.117459 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -28.519 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -454.342517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.342517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.742517 (E_RNA) where: Base-Base interactions energy: -223.442 where: short stacking energy: -102.202 Base-Backbone interact. energy: -1.034 local terms energy: -154.265679 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -412.105270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.105270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.305270 (E_RNA) where: Base-Base interactions energy: -188.461 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.880 local terms energy: -157.964761 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -22.059 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -913.317368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.317368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.717368 (E_RNA) where: Base-Base interactions energy: -539.364 where: short stacking energy: -231.799 Base-Backbone interact. energy: -0.371 local terms energy: -252.982603 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -69.470 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: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -903.962211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.962211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.162211 (E_RNA) where: Base-Base interactions energy: -522.939 where: short stacking energy: -219.794 Base-Backbone interact. energy: -0.931 local terms energy: -261.291666 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -71.975 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -887.836805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.836805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.036805 (E_RNA) where: Base-Base interactions energy: -533.909 where: short stacking energy: -209.664 Base-Backbone interact. energy: -1.025 local terms energy: -234.103199 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -784.593768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.593768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.793768 (E_RNA) where: Base-Base interactions energy: -450.097 where: short stacking energy: -190.037 Base-Backbone interact. energy: -1.940 local terms energy: -213.756071 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -57.061 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -775.977504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.977504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.777504 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -194.431 Base-Backbone interact. energy: -1.341 local terms energy: -222.681791 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -686.144386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.144386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344386 (E_RNA) where: Base-Base interactions energy: -386.652 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.634 local terms energy: -180.058577 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -639.335629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.335629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335629 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.675 local terms energy: -197.597382 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.426 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -547.647392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.447392 (E_RNA) where: Base-Base interactions energy: -286.958 where: short stacking energy: -127.307 Base-Backbone interact. energy: -1.249 local terms energy: -180.241013 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -27.265 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -489.823364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.823364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.223364 (E_RNA) where: Base-Base interactions energy: -244.158 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.625 local terms energy: -169.440002 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -428.821896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.821896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.021896 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -106.468 Base-Backbone interact. energy: 0.143 local terms energy: -135.697454 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -17.504 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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -920.676115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.676115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.276115 (E_RNA) where: Base-Base interactions energy: -536.774 where: short stacking energy: -220.528 Base-Backbone interact. energy: 0.450 local terms energy: -261.951855 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -67.010 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -898.721803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.721803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.721803 (E_RNA) where: Base-Base interactions energy: -539.679 where: short stacking energy: -226.708 Base-Backbone interact. energy: -1.814 local terms energy: -240.228422 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -69.621 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -886.220867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.220867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.820867 (E_RNA) where: Base-Base interactions energy: -535.206 where: short stacking energy: -213.874 Base-Backbone interact. energy: 0.768 local terms energy: -229.382298 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -64.683 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -784.494192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.494192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.094192 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -191.113 Base-Backbone interact. energy: -1.795 local terms energy: -222.451295 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -51.646 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: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -789.312212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.312212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.912212 (E_RNA) where: Base-Base interactions energy: -452.376 where: short stacking energy: -199.476 Base-Backbone interact. energy: -0.687 local terms energy: -213.848444 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -52.736 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -696.386735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.386735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586735 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -162.087 Base-Backbone interact. energy: -1.047 local terms energy: -197.687694 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -629.328268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.328268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.728268 (E_RNA) where: Base-Base interactions energy: -341.705 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.534 local terms energy: -202.489328 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -38.577 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -557.210986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.210986 (E_RNA) where: Base-Base interactions energy: -297.472 where: short stacking energy: -122.837 Base-Backbone interact. energy: -1.403 local terms energy: -177.336585 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -469.178675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.178675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.578675 (E_RNA) where: Base-Base interactions energy: -226.662 where: short stacking energy: -79.039 Base-Backbone interact. energy: 1.644 local terms energy: -159.561188 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: 0.137 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -423.964810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.964810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.164810 (E_RNA) where: Base-Base interactions energy: -205.269 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.586 local terms energy: -153.309900 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -12.354 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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -922.223653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.223653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.823653 (E_RNA) where: Base-Base interactions energy: -536.152 where: short stacking energy: -225.716 Base-Backbone interact. energy: -4.183 local terms energy: -259.488662 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -73.971 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: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -887.484349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.484349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.484349 (E_RNA) where: Base-Base interactions energy: -509.061 where: short stacking energy: -221.178 Base-Backbone interact. energy: -0.759 local terms energy: -260.664385 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -69.176 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -879.274456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.274456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.874456 (E_RNA) where: Base-Base interactions energy: -521.584 where: short stacking energy: -207.802 Base-Backbone interact. energy: 0.477 local terms energy: -235.766970 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -64.644 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -817.486626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.486626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.086626 (E_RNA) where: Base-Base interactions energy: -465.613 where: short stacking energy: -202.121 Base-Backbone interact. energy: -1.548 local terms energy: -227.926318 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -63.006 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -755.654846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.654846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.854846 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.860 local terms energy: -200.684929 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -44.716 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: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -712.647058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.647058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.447058 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -177.379 Base-Backbone interact. energy: -0.945 local terms energy: -209.558195 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -632.479566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.479566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879566 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -146.230 Base-Backbone interact. energy: -2.144 local terms energy: -198.152978 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -43.906 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -583.254590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.054590 (E_RNA) where: Base-Base interactions energy: -327.742 where: short stacking energy: -132.435 Base-Backbone interact. energy: -1.822 local terms energy: -165.490325 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -27.117 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -450.444512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.444512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.844512 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -81.823 Base-Backbone interact. energy: 6.307 local terms energy: -144.106182 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: 1.427 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -419.319657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.319657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.319657 (E_RNA) where: Base-Base interactions energy: -202.065 where: short stacking energy: -94.644 Base-Backbone interact. energy: -0.382 local terms energy: -153.872720 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -929.794736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.794736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.194736 (E_RNA) where: Base-Base interactions energy: -549.692 where: short stacking energy: -234.444 Base-Backbone interact. energy: -1.291 local terms energy: -258.211640 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -79.004 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: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -899.131784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.131784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.131784 (E_RNA) where: Base-Base interactions energy: -539.411 where: short stacking energy: -231.164 Base-Backbone interact. energy: -0.287 local terms energy: -242.433117 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -71.926 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -877.918943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.918943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.318943 (E_RNA) where: Base-Base interactions energy: -529.216 where: short stacking energy: -223.120 Base-Backbone interact. energy: -2.898 local terms energy: -225.204371 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -807.752194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.752194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.152194 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -190.374 Base-Backbone interact. energy: -0.634 local terms energy: -239.642262 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -57.137 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -764.275918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.275918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.675918 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -178.474 Base-Backbone interact. energy: 0.878 local terms energy: -207.996636 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.451 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -718.299868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.299868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.699868 (E_RNA) where: Base-Base interactions energy: -401.442 where: short stacking energy: -174.483 Base-Backbone interact. energy: -2.044 local terms energy: -194.214702 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -43.336 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -699.179681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.179681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.579681 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -177.087 Base-Backbone interact. energy: 1.565 local terms energy: -221.870893 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -59.134 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -601.301141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.301141 (E_RNA) where: Base-Base interactions energy: -312.090 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.733 local terms energy: -198.478024 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -447.615090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.615090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.615090 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -108.898 Base-Backbone interact. energy: 0.069 local terms energy: -154.814531 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -452.086183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.086183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.686183 (E_RNA) where: Base-Base interactions energy: -220.309 where: short stacking energy: -105.982 Base-Backbone interact. energy: -0.291 local terms energy: -154.085806 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -12.514 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: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -917.942749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.942749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.942749 (E_RNA) where: Base-Base interactions energy: -536.165 where: short stacking energy: -236.565 Base-Backbone interact. energy: -2.301 local terms energy: -262.477425 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -69.023 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -902.013360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.013360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.813360 (E_RNA) where: Base-Base interactions energy: -526.555 where: short stacking energy: -233.994 Base-Backbone interact. energy: -1.114 local terms energy: -259.144350 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -72.971 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: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -882.933377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.933377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.533377 (E_RNA) where: Base-Base interactions energy: -522.795 where: short stacking energy: -227.426 Base-Backbone interact. energy: -1.061 local terms energy: -236.676925 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -64.577 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -775.855179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.855179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.255179 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -193.430 Base-Backbone interact. energy: -0.181 local terms energy: -218.430923 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -47.101 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -781.180757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.180757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.380757 (E_RNA) where: Base-Base interactions energy: -442.175 where: short stacking energy: -182.901 Base-Backbone interact. energy: -3.201 local terms energy: -217.004930 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -57.528 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -744.868904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.868904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.068904 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -163.689 Base-Backbone interact. energy: -1.035 local terms energy: -201.827203 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -721.814908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.814908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.414908 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -179.403 Base-Backbone interact. energy: -1.292 local terms energy: -210.764156 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -567.770172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.770172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.170172 (E_RNA) where: Base-Base interactions energy: -317.636 where: short stacking energy: -115.777 Base-Backbone interact. energy: -1.101 local terms energy: -164.432704 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -24.738 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -460.247448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.247448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.447448 (E_RNA) where: Base-Base interactions energy: -229.883 where: short stacking energy: -98.483 Base-Backbone interact. energy: -1.353 local terms energy: -164.211020 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -12.410 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: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -451.490585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.490585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.290585 (E_RNA) where: Base-Base interactions energy: -218.152 where: short stacking energy: -94.799 Base-Backbone interact. energy: -1.007 local terms energy: -153.131164 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -926.644219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.644219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.244219 (E_RNA) where: Base-Base interactions energy: -556.733 where: short stacking energy: -235.931 Base-Backbone interact. energy: -1.530 local terms energy: -245.980543 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -73.823 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: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -908.101912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.101912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.701912 (E_RNA) where: Base-Base interactions energy: -540.249 where: short stacking energy: -222.426 Base-Backbone interact. energy: -0.712 local terms energy: -244.740496 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -67.098 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -865.981443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.981443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.181443 (E_RNA) where: Base-Base interactions energy: -510.821 where: short stacking energy: -197.923 Base-Backbone interact. energy: -0.515 local terms energy: -235.845233 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -814.179124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.179124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.579124 (E_RNA) where: Base-Base interactions energy: -463.770 where: short stacking energy: -182.633 Base-Backbone interact. energy: -1.419 local terms energy: -228.390477 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -56.841 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -806.998694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.998694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.198694 (E_RNA) where: Base-Base interactions energy: -474.225 where: short stacking energy: -207.512 Base-Backbone interact. energy: 0.782 local terms energy: -214.756360 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -63.918 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -735.000792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.000792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.400792 (E_RNA) where: Base-Base interactions energy: -409.654 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.643 local terms energy: -204.103788 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -45.453 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -684.473471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.473471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.873471 (E_RNA) where: Base-Base interactions energy: -401.201 where: short stacking energy: -181.977 Base-Backbone interact. energy: -0.578 local terms energy: -198.094604 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -50.183 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -571.692835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.692835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892835 (E_RNA) where: Base-Base interactions energy: -312.817 where: short stacking energy: -141.744 Base-Backbone interact. energy: 0.779 local terms energy: -176.854541 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -38.282 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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -498.375639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.375639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.375639 (E_RNA) where: Base-Base interactions energy: -253.606 where: short stacking energy: -112.857 Base-Backbone interact. energy: 2.501 local terms energy: -184.269993 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -481.633347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.633347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.033347 (E_RNA) where: Base-Base interactions energy: -220.046 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.572 local terms energy: -176.415754 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -17.715 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -917.498192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.498192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.898192 (E_RNA) where: Base-Base interactions energy: -550.780 where: short stacking energy: -225.856 Base-Backbone interact. energy: -1.063 local terms energy: -245.055362 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -73.070 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -885.484024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.484024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.884024 (E_RNA) where: Base-Base interactions energy: -551.982 where: short stacking energy: -206.846 Base-Backbone interact. energy: -0.114 local terms energy: -212.787798 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -55.179 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: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -880.527877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.527877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.127877 (E_RNA) where: Base-Base interactions energy: -522.738 where: short stacking energy: -205.828 Base-Backbone interact. energy: -0.350 local terms energy: -235.039628 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -60.095 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -860.639040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.639040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.239040 (E_RNA) where: Base-Base interactions energy: -473.813 where: short stacking energy: -212.680 Base-Backbone interact. energy: -0.271 local terms energy: -264.154556 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -68.059 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -797.874940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.874940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.474940 (E_RNA) where: Base-Base interactions energy: -478.087 where: short stacking energy: -185.126 Base-Backbone interact. energy: -2.228 local terms energy: -195.159482 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -50.580 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -680.014697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.014697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614697 (E_RNA) where: Base-Base interactions energy: -388.124 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.400 local terms energy: -205.090567 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -707.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546001 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.006 local terms energy: -200.312825 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -597.279405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.279405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.679405 (E_RNA) where: Base-Base interactions energy: -308.948 where: short stacking energy: -125.087 Base-Backbone interact. energy: 0.453 local terms energy: -177.184549 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -28.060 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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -480.465717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.465717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.665717 (E_RNA) where: Base-Base interactions energy: -251.808 where: short stacking energy: -123.567 Base-Backbone interact. energy: 0.631 local terms energy: -164.489259 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -15.693 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -521.184597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.184597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.584597 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -121.143 Base-Backbone interact. energy: 4.728 local terms energy: -161.764043 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -19.628 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -921.161891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.161891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.561891 (E_RNA) where: Base-Base interactions energy: -549.038 where: short stacking energy: -225.268 Base-Backbone interact. energy: -0.968 local terms energy: -250.555851 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -67.301 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -884.603796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.603796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.803796 (E_RNA) where: Base-Base interactions energy: -523.579 where: short stacking energy: -230.123 Base-Backbone interact. energy: 1.461 local terms energy: -243.685740 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -67.387 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -868.319755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.319755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.919755 (E_RNA) where: Base-Base interactions energy: -490.908 where: short stacking energy: -219.917 Base-Backbone interact. energy: -0.329 local terms energy: -254.682623 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -74.971 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -853.485815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.485815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.885815 (E_RNA) where: Base-Base interactions energy: -496.367 where: short stacking energy: -203.350 Base-Backbone interact. energy: 1.364 local terms energy: -237.882507 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -60.762 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: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -839.689069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.689069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.289069 (E_RNA) where: Base-Base interactions energy: -480.813 where: short stacking energy: -199.451 Base-Backbone interact. energy: -1.156 local terms energy: -235.319941 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -60.381 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: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -692.813582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.813582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213582 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -168.909 Base-Backbone interact. energy: 1.291 local terms energy: -195.142144 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -47.444 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -736.887038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.887038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.687038 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -179.454 Base-Backbone interact. energy: -0.532 local terms energy: -204.913170 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -53.964 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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -606.201895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.601895 (E_RNA) where: Base-Base interactions energy: -312.861 where: short stacking energy: -124.199 Base-Backbone interact. energy: 0.793 local terms energy: -182.533323 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -27.410 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: 64 Temperature: 1.300000 Total energy: -564.073945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.073945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.873945 (E_RNA) where: Base-Base interactions energy: -292.301 where: short stacking energy: -124.422 Base-Backbone interact. energy: -1.536 local terms energy: -173.036565 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -23.585 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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -438.318771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.318771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.518771 (E_RNA) where: Base-Base interactions energy: -217.189 where: short stacking energy: -91.741 Base-Backbone interact. energy: -1.624 local terms energy: -154.705803 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -10.151 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -917.288904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.288904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.688904 (E_RNA) where: Base-Base interactions energy: -541.347 where: short stacking energy: -248.214 Base-Backbone interact. energy: -0.815 local terms energy: -254.527071 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -73.607 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -900.685078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.685078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.285078 (E_RNA) where: Base-Base interactions energy: -518.921 where: short stacking energy: -247.874 Base-Backbone interact. energy: 1.763 local terms energy: -261.127966 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -77.901 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -868.914551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.914551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.114551 (E_RNA) where: Base-Base interactions energy: -509.927 where: short stacking energy: -207.224 Base-Backbone interact. energy: -1.011 local terms energy: -239.176655 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -64.031 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -848.975862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.975862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.175862 (E_RNA) where: Base-Base interactions energy: -498.672 where: short stacking energy: -206.174 Base-Backbone interact. energy: -0.945 local terms energy: -230.558176 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -59.500 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: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -750.506134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.506134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.906134 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -169.573 Base-Backbone interact. energy: -1.302 local terms energy: -211.608747 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -42.674 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -741.150629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.150629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.350629 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -187.604 Base-Backbone interact. energy: 2.338 local terms energy: -209.977482 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -671.915609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.915609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315609 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -154.464 Base-Backbone interact. energy: -1.313 local terms energy: -204.759349 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -38.545 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -609.887876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.887876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.087876 (E_RNA) where: Base-Base interactions energy: -306.986 where: short stacking energy: -119.991 Base-Backbone interact. energy: -0.746 local terms energy: -183.355275 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -27.772 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: 65 Temperature: 1.300000 Total energy: -578.797447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.797447 (E_RNA) where: Base-Base interactions energy: -305.185 where: short stacking energy: -122.331 Base-Backbone interact. energy: -1.235 local terms energy: -173.377403 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -26.583 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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -448.602061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.602061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.802061 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -90.780 Base-Backbone interact. energy: 0.719 local terms energy: -148.054786 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -10.028 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -937.346845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.346845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.946845 (E_RNA) where: Base-Base interactions energy: -548.341 where: short stacking energy: -241.360 Base-Backbone interact. energy: -0.215 local terms energy: -266.391025 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -76.162 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: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -905.261596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.261596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.661596 (E_RNA) where: Base-Base interactions energy: -529.699 where: short stacking energy: -214.058 Base-Backbone interact. energy: -0.375 local terms energy: -254.587544 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -69.581 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: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -847.125577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.125577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.725577 (E_RNA) where: Base-Base interactions energy: -496.735 where: short stacking energy: -200.783 Base-Backbone interact. energy: -0.867 local terms energy: -227.123498 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -61.389 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -862.233475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.233475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.433475 (E_RNA) where: Base-Base interactions energy: -521.904 where: short stacking energy: -221.871 Base-Backbone interact. energy: -1.598 local terms energy: -219.931516 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -65.826 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: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -735.255189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.255189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.855189 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -173.760 Base-Backbone interact. energy: -1.278 local terms energy: -209.717681 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -47.654 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -756.895384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.895384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.295384 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.826 local terms energy: -223.305433 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -53.759 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -678.899619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.899619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299619 (E_RNA) where: Base-Base interactions energy: -377.826 where: short stacking energy: -173.065 Base-Backbone interact. energy: 0.853 local terms energy: -217.326426 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -44.308 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -630.861444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.861444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.661444 (E_RNA) where: Base-Base interactions energy: -336.022 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.183 local terms energy: -179.456221 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -25.890 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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -578.447876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.447876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.447876 (E_RNA) where: Base-Base interactions energy: -302.739 where: short stacking energy: -109.917 Base-Backbone interact. energy: 0.295 local terms energy: -168.003776 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -26.136 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -445.709961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.709961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.909961 (E_RNA) where: Base-Base interactions energy: -229.670 where: short stacking energy: -105.886 Base-Backbone interact. energy: 1.318 local terms energy: -152.558075 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -17.735 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -929.712742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.712742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.312742 (E_RNA) where: Base-Base interactions energy: -538.823 where: short stacking energy: -236.495 Base-Backbone interact. energy: -2.557 local terms energy: -265.933379 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -78.510 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -905.877054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.877054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.477054 (E_RNA) where: Base-Base interactions energy: -513.077 where: short stacking energy: -224.211 Base-Backbone interact. energy: -1.461 local terms energy: -268.939736 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -74.245 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -876.803580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.803580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.203580 (E_RNA) where: Base-Base interactions energy: -502.909 where: short stacking energy: -217.597 Base-Backbone interact. energy: -0.862 local terms energy: -252.433149 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -848.808041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.808041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.208041 (E_RNA) where: Base-Base interactions energy: -502.633 where: short stacking energy: -201.891 Base-Backbone interact. energy: 1.370 local terms energy: -226.945249 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -59.744 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -731.652497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.652497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.252497 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.960 local terms energy: -210.534290 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -44.687 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -643.508261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.508261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.308261 (E_RNA) where: Base-Base interactions energy: -356.105 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.153 local terms energy: -208.049488 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -707.729751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.729751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929751 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -164.483 Base-Backbone interact. energy: -1.337 local terms energy: -205.800887 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -639.216938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.216938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.616938 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -144.042 Base-Backbone interact. energy: -2.624 local terms energy: -183.743569 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -36.608 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: 67 Temperature: 1.300000 Total energy: -592.184497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.784497 (E_RNA) where: Base-Base interactions energy: -298.885 where: short stacking energy: -127.749 Base-Backbone interact. energy: -0.076 local terms energy: -179.823825 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -18.352 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -458.675773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.075773 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -106.587 Base-Backbone interact. energy: -1.994 local terms energy: -162.124667 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -897.282343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.282343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.882343 (E_RNA) where: Base-Base interactions energy: -521.563 where: short stacking energy: -236.483 Base-Backbone interact. energy: 0.423 local terms energy: -253.742971 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -74.474 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -892.708410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.708410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.308410 (E_RNA) where: Base-Base interactions energy: -508.654 where: short stacking energy: -226.489 Base-Backbone interact. energy: -1.408 local terms energy: -260.246145 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -74.398 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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -875.496077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.496077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.096077 (E_RNA) where: Base-Base interactions energy: -499.115 where: short stacking energy: -204.992 Base-Backbone interact. energy: -1.909 local terms energy: -252.072002 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -66.298 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -876.596585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.596585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.196585 (E_RNA) where: Base-Base interactions energy: -513.815 where: short stacking energy: -217.704 Base-Backbone interact. energy: 0.229 local terms energy: -240.610915 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -64.033 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -740.533784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.533784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.733784 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -176.092 Base-Backbone interact. energy: -0.592 local terms energy: -218.481670 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -52.752 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -707.703229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.703229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.903229 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -195.275 Base-Backbone interact. energy: -0.108 local terms energy: -214.715583 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -714.286655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.286655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686655 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.579 local terms energy: -181.198417 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -621.822779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.822779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.622779 (E_RNA) where: Base-Base interactions energy: -325.353 where: short stacking energy: -125.591 Base-Backbone interact. energy: -1.067 local terms energy: -180.203047 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -27.881 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -618.637331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.637331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.837331 (E_RNA) where: Base-Base interactions energy: -316.161 where: short stacking energy: -133.144 Base-Backbone interact. energy: 3.175 local terms energy: -195.851201 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -27.958 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -423.521539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.521539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.521539 (E_RNA) where: Base-Base interactions energy: -215.094 where: short stacking energy: -92.851 Base-Backbone interact. energy: -0.482 local terms energy: -144.945295 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -923.028110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.028110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.428110 (E_RNA) where: Base-Base interactions energy: -551.665 where: short stacking energy: -249.006 Base-Backbone interact. energy: -0.826 local terms energy: -249.937163 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -70.663 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -890.204915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.204915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.804915 (E_RNA) where: Base-Base interactions energy: -519.084 where: short stacking energy: -240.282 Base-Backbone interact. energy: 0.923 local terms energy: -249.643606 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -72.622 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -857.012633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.012633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.612633 (E_RNA) where: Base-Base interactions energy: -501.652 where: short stacking energy: -217.609 Base-Backbone interact. energy: 1.896 local terms energy: -234.856445 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -65.062 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -842.756332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.756332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.956332 (E_RNA) where: Base-Base interactions energy: -506.156 where: short stacking energy: -218.214 Base-Backbone interact. energy: -4.482 local terms energy: -213.318234 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -62.084 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: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -760.499638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.499638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.099638 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -180.126 Base-Backbone interact. energy: -0.427 local terms energy: -222.730444 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -51.776 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: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -712.344240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.344240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744240 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.856 local terms energy: -213.593709 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -43.316 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -676.850968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.850968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.850968 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -165.672 Base-Backbone interact. energy: -1.042 local terms energy: -194.676473 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -38.039 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -598.622325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.622325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.622325 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.169 local terms energy: -177.269724 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -18.829 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -611.608089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.608089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.408089 (E_RNA) where: Base-Base interactions energy: -314.193 where: short stacking energy: -131.953 Base-Backbone interact. energy: 1.125 local terms energy: -183.340011 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -28.081 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -428.632083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.632083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.632083 (E_RNA) where: Base-Base interactions energy: -201.923 where: short stacking energy: -96.659 Base-Backbone interact. energy: -1.936 local terms energy: -161.772700 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -920.783305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.783305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.183305 (E_RNA) where: Base-Base interactions energy: -538.929 where: short stacking energy: -238.914 Base-Backbone interact. energy: -1.360 local terms energy: -259.894519 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -75.165 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: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -909.688860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.688860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.088860 (E_RNA) where: Base-Base interactions energy: -541.240 where: short stacking energy: -234.842 Base-Backbone interact. energy: -1.350 local terms energy: -246.499066 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -66.155 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: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -893.062895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.062895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.462895 (E_RNA) where: Base-Base interactions energy: -543.734 where: short stacking energy: -223.890 Base-Backbone interact. energy: -1.528 local terms energy: -227.200492 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -835.080722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.080722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.680722 (E_RNA) where: Base-Base interactions energy: -481.881 where: short stacking energy: -189.368 Base-Backbone interact. energy: -0.477 local terms energy: -230.323013 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -764.866063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.866063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.266063 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -182.287 Base-Backbone interact. energy: -3.384 local terms energy: -217.374858 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -45.454 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: 70 Temperature: 1.150000 Total energy: -703.003843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.003843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.403843 (E_RNA) where: Base-Base interactions energy: -388.103 where: short stacking energy: -171.334 Base-Backbone interact. energy: 0.154 local terms energy: -194.454660 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -37.700 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -698.863481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.863481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.263481 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -178.234 Base-Backbone interact. energy: 0.020 local terms energy: -193.472841 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -52.231 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -583.294653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.094653 (E_RNA) where: Base-Base interactions energy: -307.948 where: short stacking energy: -121.793 Base-Backbone interact. energy: 2.928 local terms energy: -172.073824 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -19.414 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: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -597.599100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599100 (E_RNA) where: Base-Base interactions energy: -318.622 where: short stacking energy: -132.368 Base-Backbone interact. energy: 7.992 local terms energy: -178.969433 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -30.211 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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -473.315590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.315590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.515590 (E_RNA) where: Base-Base interactions energy: -240.342 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.967 local terms energy: -167.206292 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -23.103 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -928.364426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.364426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.764426 (E_RNA) where: Base-Base interactions energy: -542.095 where: short stacking energy: -226.559 Base-Backbone interact. energy: -0.543 local terms energy: -265.126479 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -71.897 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: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -897.716992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.716992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.316992 (E_RNA) where: Base-Base interactions energy: -530.310 where: short stacking energy: -215.385 Base-Backbone interact. energy: 0.020 local terms energy: -245.026987 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -59.276 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -893.466427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.466427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.066427 (E_RNA) where: Base-Base interactions energy: -540.225 where: short stacking energy: -224.034 Base-Backbone interact. energy: -1.052 local terms energy: -229.789716 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -67.530 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -831.815175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.815175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.415175 (E_RNA) where: Base-Base interactions energy: -485.248 where: short stacking energy: -204.260 Base-Backbone interact. energy: 1.028 local terms energy: -225.194337 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -55.812 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -769.920721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.920721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.320721 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -179.309 Base-Backbone interact. energy: -1.532 local terms energy: -227.959719 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -44.061 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: 71 Temperature: 1.150000 Total energy: -713.763372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.763372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163372 (E_RNA) where: Base-Base interactions energy: -379.635 where: short stacking energy: -161.288 Base-Backbone interact. energy: -2.179 local terms energy: -211.349161 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -40.806 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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -684.229895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.229895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.429895 (E_RNA) where: Base-Base interactions energy: -384.858 where: short stacking energy: -182.426 Base-Backbone interact. energy: -0.645 local terms energy: -206.926291 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -638.941276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.941276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.941276 (E_RNA) where: Base-Base interactions energy: -337.898 where: short stacking energy: -154.714 Base-Backbone interact. energy: 0.982 local terms energy: -194.025438 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -41.668 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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -586.378951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.978951 (E_RNA) where: Base-Base interactions energy: -323.424 where: short stacking energy: -123.858 Base-Backbone interact. energy: -2.584 local terms energy: -155.970870 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -22.929 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: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -439.861478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.861478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.061478 (E_RNA) where: Base-Base interactions energy: -230.534 where: short stacking energy: -94.091 Base-Backbone interact. energy: 3.374 local terms energy: -147.901769 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -19.052 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -914.322516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.322516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.922516 (E_RNA) where: Base-Base interactions energy: -546.799 where: short stacking energy: -241.301 Base-Backbone interact. energy: -0.223 local terms energy: -244.900694 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -71.005 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -911.802579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.802579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.202579 (E_RNA) where: Base-Base interactions energy: -530.517 where: short stacking energy: -231.388 Base-Backbone interact. energy: -2.007 local terms energy: -258.679140 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -68.261 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: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -910.169508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.169508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.369508 (E_RNA) where: Base-Base interactions energy: -544.731 where: short stacking energy: -225.721 Base-Backbone interact. energy: 7.787 local terms energy: -254.425199 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -840.313909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.313909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.513909 (E_RNA) where: Base-Base interactions energy: -482.054 where: short stacking energy: -202.150 Base-Backbone interact. energy: -2.425 local terms energy: -237.035215 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -56.045 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -762.057569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.057569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.457569 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -184.174 Base-Backbone interact. energy: -0.209 local terms energy: -212.206651 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.109 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: 72 Temperature: 1.150000 Total energy: -731.777589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.777589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.777589 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -180.317 Base-Backbone interact. energy: -0.899 local terms energy: -221.740161 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -697.271720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.271720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.271720 (E_RNA) where: Base-Base interactions energy: -383.157 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.508 local terms energy: -223.606404 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -53.253 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -634.533602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.533602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.533602 (E_RNA) where: Base-Base interactions energy: -323.727 where: short stacking energy: -141.365 Base-Backbone interact. energy: 6.878 local terms energy: -209.684398 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -34.297 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -563.185480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.385480 (E_RNA) where: Base-Base interactions energy: -272.131 where: short stacking energy: -107.470 Base-Backbone interact. energy: 2.075 local terms energy: -192.329681 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -29.220 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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -444.337799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.337799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.137799 (E_RNA) where: Base-Base interactions energy: -221.736 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.001 local terms energy: -161.400922 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -14.958 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -915.318689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.318689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.518689 (E_RNA) where: Base-Base interactions energy: -538.875 where: short stacking energy: -241.553 Base-Backbone interact. energy: 0.800 local terms energy: -258.443866 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -76.257 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -924.105714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.105714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.505714 (E_RNA) where: Base-Base interactions energy: -548.075 where: short stacking energy: -232.235 Base-Backbone interact. energy: -2.323 local terms energy: -253.108443 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -73.315 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -886.682179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.682179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.082179 (E_RNA) where: Base-Base interactions energy: -525.498 where: short stacking energy: -222.927 Base-Backbone interact. energy: -1.269 local terms energy: -239.315098 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -71.446 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -826.667604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.667604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.667604 (E_RNA) where: Base-Base interactions energy: -481.602 where: short stacking energy: -211.122 Base-Backbone interact. energy: 2.107 local terms energy: -230.171953 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -760.434437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.434437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.034437 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -187.863 Base-Backbone interact. energy: -1.158 local terms energy: -226.153730 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -49.962 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -745.994775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.994775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.794775 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -179.172 Base-Backbone interact. energy: 3.307 local terms energy: -212.035527 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -704.097353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.097353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.097353 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.285 local terms energy: -212.928691 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -44.861 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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -651.103416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.103416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.503416 (E_RNA) where: Base-Base interactions energy: -349.591 where: short stacking energy: -149.476 Base-Backbone interact. energy: 2.660 local terms energy: -183.571764 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -31.639 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -567.653757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.653757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.853757 (E_RNA) where: Base-Base interactions energy: -302.871 where: short stacking energy: -124.908 Base-Backbone interact. energy: 5.272 local terms energy: -169.254478 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -19.218 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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -415.341490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.341490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.141490 (E_RNA) where: Base-Base interactions energy: -202.854 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.140 local terms energy: -151.147026 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -10.306 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: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -922.603859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.603859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.203859 (E_RNA) where: Base-Base interactions energy: -527.809 where: short stacking energy: -235.488 Base-Backbone interact. energy: -1.392 local terms energy: -271.002180 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -76.550 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: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -933.658940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.658940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.258940 (E_RNA) where: Base-Base interactions energy: -542.069 where: short stacking energy: -229.293 Base-Backbone interact. energy: -0.172 local terms energy: -269.018365 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -67.953 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -895.663182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.663182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.263182 (E_RNA) where: Base-Base interactions energy: -509.252 where: short stacking energy: -230.512 Base-Backbone interact. energy: -0.620 local terms energy: -263.390302 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -76.802 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -847.083842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.083842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.483842 (E_RNA) where: Base-Base interactions energy: -494.375 where: short stacking energy: -216.940 Base-Backbone interact. energy: -0.655 local terms energy: -231.453689 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -57.794 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: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -778.775205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.775205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.375205 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -175.823 Base-Backbone interact. energy: -2.348 local terms energy: -211.340159 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -44.138 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -717.266069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.266069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.466069 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -160.850 Base-Backbone interact. energy: -1.659 local terms energy: -208.476600 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -650.572111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.572111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.372111 (E_RNA) where: Base-Base interactions energy: -354.971 where: short stacking energy: -162.300 Base-Backbone interact. energy: 0.811 local terms energy: -181.211628 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -38.644 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: 74 Temperature: 1.250000 Total energy: -637.647299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.647299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647299 (E_RNA) where: Base-Base interactions energy: -348.604 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.404 local terms energy: -198.639804 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -575.223625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.223625 (E_RNA) where: Base-Base interactions energy: -314.995 where: short stacking energy: -118.278 Base-Backbone interact. energy: -3.337 local terms energy: -157.891751 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -19.719 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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -424.588188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.588188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.588188 (E_RNA) where: Base-Base interactions energy: -208.213 where: short stacking energy: -92.966 Base-Backbone interact. energy: -0.900 local terms energy: -152.475553 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -925.323798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.323798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.923798 (E_RNA) where: Base-Base interactions energy: -537.167 where: short stacking energy: -240.479 Base-Backbone interact. energy: -2.012 local terms energy: -263.744809 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -75.018 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -921.748795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.748795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.948795 (E_RNA) where: Base-Base interactions energy: -558.065 where: short stacking energy: -235.731 Base-Backbone interact. energy: -1.873 local terms energy: -243.010152 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -70.971 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: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -903.464760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.464760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.064760 (E_RNA) where: Base-Base interactions energy: -541.124 where: short stacking energy: -227.211 Base-Backbone interact. energy: -1.469 local terms energy: -238.472293 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -62.763 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -851.856870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.856870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.056870 (E_RNA) where: Base-Base interactions energy: -501.167 where: short stacking energy: -210.730 Base-Backbone interact. energy: -0.912 local terms energy: -230.977760 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -59.906 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -787.199243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.199243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.799243 (E_RNA) where: Base-Base interactions energy: -460.101 where: short stacking energy: -185.507 Base-Backbone interact. energy: 1.359 local terms energy: -206.056862 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -61.445 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -731.202278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.202278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.402278 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.982 local terms energy: -212.582431 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -646.177794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.177794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577794 (E_RNA) where: Base-Base interactions energy: -338.026 where: short stacking energy: -130.189 Base-Backbone interact. energy: -1.747 local terms energy: -194.804707 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -27.614 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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -599.314954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.314954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314954 (E_RNA) where: Base-Base interactions energy: -323.407 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.348 local terms energy: -185.559888 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -589.220801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.220801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.020801 (E_RNA) where: Base-Base interactions energy: -317.117 where: short stacking energy: -129.246 Base-Backbone interact. energy: -3.863 local terms energy: -162.040455 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -23.835 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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -428.580835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.580835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.780835 (E_RNA) where: Base-Base interactions energy: -206.039 where: short stacking energy: -90.280 Base-Backbone interact. energy: -4.728 local terms energy: -153.013728 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -5.577 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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -914.863681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.863681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.263681 (E_RNA) where: Base-Base interactions energy: -545.185 where: short stacking energy: -212.818 Base-Backbone interact. energy: -0.286 local terms energy: -248.793082 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -70.075 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: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -915.905932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.905932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.305932 (E_RNA) where: Base-Base interactions energy: -539.123 where: short stacking energy: -237.173 Base-Backbone interact. energy: -1.122 local terms energy: -255.061020 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -72.444 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -888.558573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.558573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.758573 (E_RNA) where: Base-Base interactions energy: -530.571 where: short stacking energy: -215.481 Base-Backbone interact. energy: -0.382 local terms energy: -238.805431 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -828.142442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.142442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.942442 (E_RNA) where: Base-Base interactions energy: -486.616 where: short stacking energy: -196.377 Base-Backbone interact. energy: 0.519 local terms energy: -226.845516 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -773.188962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.188962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.588962 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -188.972 Base-Backbone interact. energy: -1.241 local terms energy: -216.724057 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -51.651 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -772.073863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.073863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.673863 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -169.767 Base-Backbone interact. energy: -1.349 local terms energy: -226.768325 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -51.475 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -686.638542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.638542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.438542 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -160.419 Base-Backbone interact. energy: 1.360 local terms energy: -201.051392 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -41.043 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: 76 Temperature: 1.250000 Total energy: -607.825346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.825346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.825346 (E_RNA) where: Base-Base interactions energy: -319.706 where: short stacking energy: -128.393 Base-Backbone interact. energy: -0.044 local terms energy: -198.075343 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -557.787841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.787841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.987841 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -116.178 Base-Backbone interact. energy: -1.534 local terms energy: -163.206011 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -25.425 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -417.967197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.967197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.967197 (E_RNA) where: Base-Base interactions energy: -210.682 where: short stacking energy: -93.944 Base-Backbone interact. energy: -1.061 local terms energy: -143.223949 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -927.248799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.248799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.848799 (E_RNA) where: Base-Base interactions energy: -554.808 where: short stacking energy: -228.878 Base-Backbone interact. energy: 0.545 local terms energy: -250.586023 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -71.357 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -899.568758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.568758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.968758 (E_RNA) where: Base-Base interactions energy: -521.899 where: short stacking energy: -246.896 Base-Backbone interact. energy: -1.856 local terms energy: -255.213874 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -76.805 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: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -882.067902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.067902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.667902 (E_RNA) where: Base-Base interactions energy: -529.689 where: short stacking energy: -222.295 Base-Backbone interact. energy: -1.066 local terms energy: -228.912782 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -64.349 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -781.304874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.304874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.904874 (E_RNA) where: Base-Base interactions energy: -446.087 where: short stacking energy: -192.205 Base-Backbone interact. energy: -0.472 local terms energy: -212.345992 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -776.907802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.907802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.107802 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -192.002 Base-Backbone interact. energy: -1.379 local terms energy: -212.246142 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -58.589 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: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -748.181829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.181829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.381829 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -172.252 Base-Backbone interact. energy: 0.931 local terms energy: -217.004970 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -644.298486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.298486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.898486 (E_RNA) where: Base-Base interactions energy: -355.689 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.764 local terms energy: -165.445759 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -28.181 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: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -618.176956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.176956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.976956 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -129.331 Base-Backbone interact. energy: -1.111 local terms energy: -194.137369 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -30.736 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: 77 Temperature: 1.300000 Total energy: -696.712072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.712072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912072 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.759 local terms energy: -190.274325 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -47.021 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -443.200077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.200077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.400077 (E_RNA) where: Base-Base interactions energy: -224.319 where: short stacking energy: -110.612 Base-Backbone interact. energy: -1.621 local terms energy: -152.459529 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -13.956 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: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -928.069993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.069993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.669993 (E_RNA) where: Base-Base interactions energy: -551.526 where: short stacking energy: -220.001 Base-Backbone interact. energy: -1.429 local terms energy: -252.715049 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -66.210 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -879.984124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.984124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.584124 (E_RNA) where: Base-Base interactions energy: -503.453 where: short stacking energy: -214.670 Base-Backbone interact. energy: -0.944 local terms energy: -253.187615 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -70.356 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -887.457522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.457522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.657522 (E_RNA) where: Base-Base interactions energy: -521.440 where: short stacking energy: -228.396 Base-Backbone interact. energy: -0.141 local terms energy: -247.076806 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -766.928273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.928273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.128273 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -197.479 Base-Backbone interact. energy: -0.577 local terms energy: -240.189796 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -59.031 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: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -769.605578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.605578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.205578 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -192.117 Base-Backbone interact. energy: 0.419 local terms energy: -206.334139 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -49.713 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -750.897028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.897028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.297028 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -183.557 Base-Backbone interact. energy: 0.650 local terms energy: -216.417045 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -641.478149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.478149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278149 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -142.609 Base-Backbone interact. energy: 1.215 local terms energy: -188.567215 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -634.117188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.117188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.517188 (E_RNA) where: Base-Base interactions energy: -352.441 where: short stacking energy: -129.797 Base-Backbone interact. energy: -1.001 local terms energy: -160.075110 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -19.879 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: 78 Temperature: 1.300000 Total energy: -691.882809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.882809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.082809 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.142 local terms energy: -184.526917 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -46.831 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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -445.819116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.819116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.019116 (E_RNA) where: Base-Base interactions energy: -229.573 where: short stacking energy: -111.832 Base-Backbone interact. energy: -1.259 local terms energy: -150.186914 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -14.654 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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -918.754348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.754348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.354348 (E_RNA) where: Base-Base interactions energy: -544.320 where: short stacking energy: -224.206 Base-Backbone interact. energy: -2.356 local terms energy: -249.678367 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -76.295 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -893.520402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.520402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.120402 (E_RNA) where: Base-Base interactions energy: -521.810 where: short stacking energy: -220.899 Base-Backbone interact. energy: 0.310 local terms energy: -249.620460 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -66.108 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -845.247842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.247842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.847842 (E_RNA) where: Base-Base interactions energy: -483.078 where: short stacking energy: -204.941 Base-Backbone interact. energy: -1.085 local terms energy: -238.685242 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -62.637 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -821.143039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.143039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.343039 (E_RNA) where: Base-Base interactions energy: -460.783 where: short stacking energy: -212.634 Base-Backbone interact. energy: 0.114 local terms energy: -241.673956 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -58.986 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -767.230037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.230037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.430037 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -171.278 Base-Backbone interact. energy: -1.279 local terms energy: -227.234155 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -57.076 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: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -769.818422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.818422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.018422 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -203.344 Base-Backbone interact. energy: -0.113 local terms energy: -221.054418 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -658.308972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.308972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108972 (E_RNA) where: Base-Base interactions energy: -363.575 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.074 local terms energy: -188.459383 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -685.397815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.397815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797815 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.556 local terms energy: -205.885214 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -49.507 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -632.261858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.261858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.461858 (E_RNA) where: Base-Base interactions energy: -348.724 where: short stacking energy: -142.300 Base-Backbone interact. energy: 1.079 local terms energy: -165.816671 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -26.549 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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -430.520109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.520109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.120109 (E_RNA) where: Base-Base interactions energy: -226.006 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.543 local terms energy: -144.570756 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -913.793627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.793627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.393627 (E_RNA) where: Base-Base interactions energy: -532.350 where: short stacking energy: -232.132 Base-Backbone interact. energy: -0.691 local terms energy: -258.353072 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -73.134 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: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -914.805625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.805625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.405625 (E_RNA) where: Base-Base interactions energy: -542.773 where: short stacking energy: -219.358 Base-Backbone interact. energy: -1.534 local terms energy: -248.099450 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -72.198 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -863.683799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.683799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.283799 (E_RNA) where: Base-Base interactions energy: -507.571 where: short stacking energy: -229.996 Base-Backbone interact. energy: -0.407 local terms energy: -233.306358 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -65.689 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -812.011189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.011189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.611189 (E_RNA) where: Base-Base interactions energy: -459.550 where: short stacking energy: -208.554 Base-Backbone interact. energy: -1.507 local terms energy: -228.554973 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -54.525 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: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -761.897808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.897808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.497808 (E_RNA) where: Base-Base interactions energy: -434.852 where: short stacking energy: -203.237 Base-Backbone interact. energy: -0.278 local terms energy: -213.367588 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -50.424 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -808.058730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.058730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.458730 (E_RNA) where: Base-Base interactions energy: -450.908 where: short stacking energy: -196.726 Base-Backbone interact. energy: -0.988 local terms energy: -235.562616 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -60.100 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -731.913446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.913446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.313446 (E_RNA) where: Base-Base interactions energy: -401.477 where: short stacking energy: -176.559 Base-Backbone interact. energy: -0.174 local terms energy: -209.662785 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -648.548086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.548086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.348086 (E_RNA) where: Base-Base interactions energy: -355.320 where: short stacking energy: -154.838 Base-Backbone interact. energy: 2.599 local terms energy: -189.626417 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -36.600 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: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -648.606212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.606212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.806212 (E_RNA) where: Base-Base interactions energy: -323.993 where: short stacking energy: -132.288 Base-Backbone interact. energy: 0.549 local terms energy: -206.362366 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -29.534 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -440.177811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.177811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.177811 (E_RNA) where: Base-Base interactions energy: -252.150 where: short stacking energy: -101.349 Base-Backbone interact. energy: 0.382 local terms energy: -125.410161 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -912.368174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.368174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.968174 (E_RNA) where: Base-Base interactions energy: -541.270 where: short stacking energy: -242.480 Base-Backbone interact. energy: -0.800 local terms energy: -247.898696 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -68.277 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -907.765100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.765100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.165100 (E_RNA) where: Base-Base interactions energy: -545.956 where: short stacking energy: -224.447 Base-Backbone interact. energy: -3.287 local terms energy: -237.922819 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -69.099 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -892.467934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.467934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.067934 (E_RNA) where: Base-Base interactions energy: -514.514 where: short stacking energy: -219.219 Base-Backbone interact. energy: -1.324 local terms energy: -254.230193 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -70.210 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -800.443386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.443386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.043386 (E_RNA) where: Base-Base interactions energy: -455.904 where: short stacking energy: -176.749 Base-Backbone interact. energy: -0.069 local terms energy: -222.070524 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -50.807 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -774.355808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.355808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.955808 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -178.235 Base-Backbone interact. energy: -1.730 local terms energy: -219.067836 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -46.908 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -779.859495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.859495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.259495 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -193.295 Base-Backbone interact. energy: -1.844 local terms energy: -219.569217 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -55.663 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -703.498954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.498954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.898954 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -162.104 Base-Backbone interact. energy: -2.041 local terms energy: -194.676141 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -627.928764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.928764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.128764 (E_RNA) where: Base-Base interactions energy: -342.262 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.979 local terms energy: -174.887654 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -34.938 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: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -632.262840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.262840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.262840 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.453 local terms energy: -169.727457 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -34.457 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -420.902806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.902806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.902806 (E_RNA) where: Base-Base interactions energy: -194.352 where: short stacking energy: -92.235 Base-Backbone interact. energy: 0.996 local terms energy: -164.546771 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -919.362011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.362011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.362011 (E_RNA) where: Base-Base interactions energy: -531.594 where: short stacking energy: -226.778 Base-Backbone interact. energy: -0.396 local terms energy: -270.371699 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -67.778 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -907.297738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.297738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.897738 (E_RNA) where: Base-Base interactions energy: -523.563 where: short stacking energy: -226.030 Base-Backbone interact. energy: -1.478 local terms energy: -259.856989 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -71.499 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -865.238720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.238720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.438720 (E_RNA) where: Base-Base interactions energy: -512.126 where: short stacking energy: -220.637 Base-Backbone interact. energy: -0.565 local terms energy: -233.747745 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -778.885702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.885702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.285702 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -179.090 Base-Backbone interact. energy: -1.097 local terms energy: -231.977748 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -51.195 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -800.599858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.599858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.599858 (E_RNA) where: Base-Base interactions energy: -465.688 where: short stacking energy: -206.877 Base-Backbone interact. energy: -1.050 local terms energy: -216.862453 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -717.247148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.247148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447148 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.960 local terms energy: -205.472734 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -714.254900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.254900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854900 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -175.311 Base-Backbone interact. energy: -1.153 local terms energy: -204.675061 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -57.756 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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -642.341949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.341949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.741949 (E_RNA) where: Base-Base interactions energy: -354.267 where: short stacking energy: -156.842 Base-Backbone interact. energy: -1.296 local terms energy: -175.178860 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -34.478 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: 82 Temperature: 1.300000 Total energy: -631.285855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.485855 (E_RNA) where: Base-Base interactions energy: -339.680 where: short stacking energy: -144.092 Base-Backbone interact. energy: -1.861 local terms energy: -188.945062 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -30.810 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -473.096760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.096760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.896760 (E_RNA) where: Base-Base interactions energy: -255.672 where: short stacking energy: -126.799 Base-Backbone interact. energy: 1.426 local terms energy: -157.651216 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -28.225 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -925.894295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.894295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.294295 (E_RNA) where: Base-Base interactions energy: -547.047 where: short stacking energy: -218.740 Base-Backbone interact. energy: 0.260 local terms energy: -258.507457 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -65.702 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -921.792749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.792749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.192749 (E_RNA) where: Base-Base interactions energy: -550.426 where: short stacking energy: -227.857 Base-Backbone interact. energy: 0.646 local terms energy: -251.412403 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -72.717 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: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -869.150295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.150295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.750295 (E_RNA) where: Base-Base interactions energy: -502.129 where: short stacking energy: -209.496 Base-Backbone interact. energy: -0.698 local terms energy: -243.923676 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -72.309 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -861.985649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.985649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.385649 (E_RNA) where: Base-Base interactions energy: -487.916 where: short stacking energy: -217.039 Base-Backbone interact. energy: 0.475 local terms energy: -253.944589 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -72.819 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -768.779659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.779659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.379659 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -183.193 Base-Backbone interact. energy: -0.748 local terms energy: -213.155224 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -41.420 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -738.395261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.395261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.195261 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.637 local terms energy: -204.930143 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -698.832914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.832914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832914 (E_RNA) where: Base-Base interactions energy: -385.637 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.757 local terms energy: -195.438480 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -41.692 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: 83 Temperature: 1.250000 Total energy: -675.436437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.436437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036437 (E_RNA) where: Base-Base interactions energy: -355.137 where: short stacking energy: -163.140 Base-Backbone interact. energy: 0.142 local terms energy: -207.041485 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -45.519 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -657.026173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.026173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626173 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -154.689 Base-Backbone interact. energy: -1.663 local terms energy: -180.023273 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -36.926 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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -424.656637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.656637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.656637 (E_RNA) where: Base-Base interactions energy: -206.660 where: short stacking energy: -96.442 Base-Backbone interact. energy: 0.786 local terms energy: -155.783300 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -930.096463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.096463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.696463 (E_RNA) where: Base-Base interactions energy: -552.303 where: short stacking energy: -230.211 Base-Backbone interact. energy: -1.013 local terms energy: -254.380033 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -72.832 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: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -905.966040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.966040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.366040 (E_RNA) where: Base-Base interactions energy: -541.889 where: short stacking energy: -235.950 Base-Backbone interact. energy: 0.983 local terms energy: -244.459770 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -69.030 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -885.324193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.324193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.724193 (E_RNA) where: Base-Base interactions energy: -507.462 where: short stacking energy: -223.464 Base-Backbone interact. energy: -1.938 local terms energy: -255.324246 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -867.930197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.930197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.130197 (E_RNA) where: Base-Base interactions energy: -497.406 where: short stacking energy: -228.277 Base-Backbone interact. energy: -0.812 local terms energy: -250.911898 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -71.968 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -785.627951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.627951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.227951 (E_RNA) where: Base-Base interactions energy: -425.514 where: short stacking energy: -183.731 Base-Backbone interact. energy: -0.810 local terms energy: -236.903638 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -54.653 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -711.653189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.653189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053189 (E_RNA) where: Base-Base interactions energy: -409.897 where: short stacking energy: -166.946 Base-Backbone interact. energy: -2.491 local terms energy: -178.664525 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -31.790 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -682.818405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.818405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618405 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.701 local terms energy: -191.728297 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -42.118 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: 84 Temperature: 1.250000 Total energy: -702.314604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.314604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114604 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -181.214 Base-Backbone interact. energy: 1.516 local terms energy: -183.974427 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -41.833 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -585.492960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.092960 (E_RNA) where: Base-Base interactions energy: -319.450 where: short stacking energy: -120.481 Base-Backbone interact. energy: 0.688 local terms energy: -171.331506 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -27.034 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -427.537766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.537766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.537766 (E_RNA) where: Base-Base interactions energy: -221.212 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.772 local terms energy: -142.553615 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -943.212555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.212555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.812555 (E_RNA) where: Base-Base interactions energy: -556.810 where: short stacking energy: -231.501 Base-Backbone interact. energy: -1.357 local terms energy: -262.645123 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -74.169 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: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -915.680399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.680399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.280399 (E_RNA) where: Base-Base interactions energy: -542.623 where: short stacking energy: -231.231 Base-Backbone interact. energy: -0.869 local terms energy: -249.788038 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -69.563 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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -867.075711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.075711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.675711 (E_RNA) where: Base-Base interactions energy: -494.802 where: short stacking energy: -219.102 Base-Backbone interact. energy: -1.209 local terms energy: -248.664917 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -65.843 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -835.937650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.937650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.537650 (E_RNA) where: Base-Base interactions energy: -470.375 where: short stacking energy: -212.226 Base-Backbone interact. energy: -0.428 local terms energy: -242.734011 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -65.031 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -752.631569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.631569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.231569 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -181.143 Base-Backbone interact. energy: -0.480 local terms energy: -215.666137 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -58.602 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -672.601859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.601859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.201859 (E_RNA) where: Base-Base interactions energy: -371.218 where: short stacking energy: -159.519 Base-Backbone interact. energy: -1.239 local terms energy: -186.744897 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -678.347803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.347803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747803 (E_RNA) where: Base-Base interactions energy: -365.855 where: short stacking energy: -145.967 Base-Backbone interact. energy: -2.571 local terms energy: -189.322526 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -714.060075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.060075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260075 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -179.405 Base-Backbone interact. energy: -2.326 local terms energy: -214.029052 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -59.213 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: 85 Temperature: 1.300000 Total energy: -618.306426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.306426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.506426 (E_RNA) where: Base-Base interactions energy: -333.771 where: short stacking energy: -132.652 Base-Backbone interact. energy: -1.424 local terms energy: -182.311070 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -38.255 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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -446.044239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.044239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244239 (E_RNA) where: Base-Base interactions energy: -220.844 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.079 local terms energy: -160.321387 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -12.389 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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -922.196029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.196029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.796029 (E_RNA) where: Base-Base interactions energy: -541.906 where: short stacking energy: -241.976 Base-Backbone interact. energy: -0.027 local terms energy: -257.862546 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -71.772 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -915.112413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.112413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.512413 (E_RNA) where: Base-Base interactions energy: -540.968 where: short stacking energy: -226.414 Base-Backbone interact. energy: -0.418 local terms energy: -253.126258 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -73.559 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -876.017823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.017823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.617823 (E_RNA) where: Base-Base interactions energy: -498.672 where: short stacking energy: -229.755 Base-Backbone interact. energy: -0.999 local terms energy: -253.946438 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -68.769 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: 86 Temperature: 1.050000 Total energy: -830.315818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.315818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.915818 (E_RNA) where: Base-Base interactions energy: -461.860 where: short stacking energy: -206.014 Base-Backbone interact. energy: -0.115 local terms energy: -245.940597 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -71.802 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: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -751.515138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.515138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.915138 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -163.163 Base-Backbone interact. energy: -1.544 local terms energy: -220.097526 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -52.038 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -675.422129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.422129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022129 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -164.893 Base-Backbone interact. energy: 1.881 local terms energy: -197.911260 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -737.960134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.960134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.160134 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -186.387 Base-Backbone interact. energy: -0.272 local terms energy: -202.703327 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -649.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.648961 (E_RNA) where: Base-Base interactions energy: -342.626 where: short stacking energy: -146.139 Base-Backbone interact. energy: 1.307 local terms energy: -187.330478 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -28.566 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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -604.144877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.144877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944877 (E_RNA) where: Base-Base interactions energy: -326.426 where: short stacking energy: -144.548 Base-Backbone interact. energy: 0.302 local terms energy: -180.820895 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -27.690 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -458.089338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.089338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.289338 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -81.160 Base-Backbone interact. energy: 1.789 local terms energy: -152.819034 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -14.373 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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -944.823137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.823137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.423137 (E_RNA) where: Base-Base interactions energy: -563.202 where: short stacking energy: -239.026 Base-Backbone interact. energy: -0.683 local terms energy: -258.538196 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -72.158 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -909.902519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.902519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.502519 (E_RNA) where: Base-Base interactions energy: -534.830 where: short stacking energy: -236.749 Base-Backbone interact. energy: -0.327 local terms energy: -252.345005 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -73.998 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: 87 Temperature: 1.000000 Total energy: -873.789819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.789819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.189819 (E_RNA) where: Base-Base interactions energy: -506.283 where: short stacking energy: -234.995 Base-Backbone interact. energy: 0.429 local terms energy: -247.335950 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -828.332054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.332054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.732054 (E_RNA) where: Base-Base interactions energy: -453.724 where: short stacking energy: -209.194 Base-Backbone interact. energy: -2.580 local terms energy: -251.427998 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -66.015 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -780.836264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.836264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.236264 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -191.297 Base-Backbone interact. energy: 1.295 local terms energy: -215.630486 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -60.801 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: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -720.984872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.984872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.184872 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -187.700 Base-Backbone interact. energy: -0.311 local terms energy: -208.546683 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -676.056725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.056725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.856725 (E_RNA) where: Base-Base interactions energy: -361.604 where: short stacking energy: -146.416 Base-Backbone interact. energy: -1.554 local terms energy: -197.699056 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -36.774 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -659.821957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.821957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021957 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.790 local terms energy: -179.564362 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -25.271 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: 87 Temperature: 1.300000 Total energy: -607.156803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.156803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.756803 (E_RNA) where: Base-Base interactions energy: -323.871 where: short stacking energy: -126.405 Base-Backbone interact. energy: -0.915 local terms energy: -186.971249 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -27.216 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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -474.122763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.122763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.922763 (E_RNA) where: Base-Base interactions energy: -229.572 where: short stacking energy: -100.564 Base-Backbone interact. energy: -1.043 local terms energy: -173.307041 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -923.656759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.656759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.056759 (E_RNA) where: Base-Base interactions energy: -549.542 where: short stacking energy: -218.050 Base-Backbone interact. energy: -2.436 local terms energy: -251.078414 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -69.516 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: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -909.877589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.877589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.077589 (E_RNA) where: Base-Base interactions energy: -549.277 where: short stacking energy: -225.114 Base-Backbone interact. energy: -0.239 local terms energy: -241.561903 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -72.668 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: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -868.637452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.637452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.037452 (E_RNA) where: Base-Base interactions energy: -514.191 where: short stacking energy: -244.480 Base-Backbone interact. energy: 1.202 local terms energy: -235.047759 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -72.786 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -858.572659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.572659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.972659 (E_RNA) where: Base-Base interactions energy: -480.270 where: short stacking energy: -208.493 Base-Backbone interact. energy: -0.379 local terms energy: -257.323895 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -70.601 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -782.884403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.884403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.484403 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -188.932 Base-Backbone interact. energy: 0.305 local terms energy: -239.468003 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -60.258 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -727.710583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.710583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310583 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.368 local terms energy: -221.482336 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -52.995 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -719.814458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.814458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.814458 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -161.703 Base-Backbone interact. energy: 0.572 local terms energy: -199.939913 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -46.345 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: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -630.981136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.981136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.181136 (E_RNA) where: Base-Base interactions energy: -342.313 where: short stacking energy: -140.439 Base-Backbone interact. energy: 1.536 local terms energy: -171.404031 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -22.415 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: 88 Temperature: 1.300000 Total energy: -573.688584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.688584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.688584 (E_RNA) where: Base-Base interactions energy: -317.662 where: short stacking energy: -117.905 Base-Backbone interact. energy: -2.076 local terms energy: -154.950504 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -17.256 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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -507.640570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.640570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.040570 (E_RNA) where: Base-Base interactions energy: -255.489 where: short stacking energy: -115.494 Base-Backbone interact. energy: 1.876 local terms energy: -169.427614 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -12.362 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: 89 Temperature: 0.900000 Total energy: -929.904133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.904133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.304133 (E_RNA) where: Base-Base interactions energy: -545.582 where: short stacking energy: -240.024 Base-Backbone interact. energy: -0.309 local terms energy: -263.412200 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -77.087 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: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -915.191439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.191439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.391439 (E_RNA) where: Base-Base interactions energy: -534.681 where: short stacking energy: -235.346 Base-Backbone interact. energy: -0.270 local terms energy: -261.439852 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -70.171 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -872.238601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.238601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.638601 (E_RNA) where: Base-Base interactions energy: -506.867 where: short stacking energy: -221.439 Base-Backbone interact. energy: 0.263 local terms energy: -245.034651 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -67.982 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -840.808547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.808547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.808547 (E_RNA) where: Base-Base interactions energy: -467.673 where: short stacking energy: -211.036 Base-Backbone interact. energy: -1.251 local terms energy: -254.883997 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -754.728805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.728805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.328805 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -188.346 Base-Backbone interact. energy: -0.799 local terms energy: -218.396458 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -49.068 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -723.014844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.014844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.214844 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -171.653 Base-Backbone interact. energy: -1.013 local terms energy: -218.398802 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -674.445376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.445376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845376 (E_RNA) where: Base-Base interactions energy: -374.262 where: short stacking energy: -157.245 Base-Backbone interact. energy: 0.352 local terms energy: -179.935742 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -663.284510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.284510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.284510 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.783 local terms energy: -176.547638 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -38.373 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: 89 Temperature: 1.300000 Total energy: -586.084276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.084276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.084276 (E_RNA) where: Base-Base interactions energy: -309.207 where: short stacking energy: -116.134 Base-Backbone interact. energy: -0.049 local terms energy: -177.827541 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -30.450 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -505.426224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.426224 (E_RNA) where: Base-Base interactions energy: -258.967 where: short stacking energy: -113.773 Base-Backbone interact. energy: -1.400 local terms energy: -155.059616 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -19.678 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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -919.010480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.010480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.610480 (E_RNA) where: Base-Base interactions energy: -531.668 where: short stacking energy: -224.054 Base-Backbone interact. energy: -1.173 local terms energy: -263.769760 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -73.903 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: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -924.526006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.526006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.926006 (E_RNA) where: Base-Base interactions energy: -540.005 where: short stacking energy: -242.843 Base-Backbone interact. energy: -0.298 local terms energy: -263.623236 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -75.088 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -865.012458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.012458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.612458 (E_RNA) where: Base-Base interactions energy: -484.981 where: short stacking energy: -219.509 Base-Backbone interact. energy: 0.093 local terms energy: -257.725240 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -67.706 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: 90 Temperature: 1.050000 Total energy: -856.565632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.565632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.165632 (E_RNA) where: Base-Base interactions energy: -500.841 where: short stacking energy: -228.942 Base-Backbone interact. energy: -0.765 local terms energy: -232.560267 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -66.992 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -780.431047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.431047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.831047 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -195.240 Base-Backbone interact. energy: -0.441 local terms energy: -216.665344 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -52.548 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -762.099321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.099321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.499321 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -200.115 Base-Backbone interact. energy: 0.881 local terms energy: -222.028411 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -58.838 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -662.458252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.458252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858252 (E_RNA) where: Base-Base interactions energy: -359.735 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.804 local terms energy: -181.318835 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -642.094180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.094180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.494180 (E_RNA) where: Base-Base interactions energy: -348.939 where: short stacking energy: -137.831 Base-Backbone interact. energy: -1.151 local terms energy: -180.403376 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -25.129 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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -520.498742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.498742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.298742 (E_RNA) where: Base-Base interactions energy: -246.822 where: short stacking energy: -106.287 Base-Backbone interact. energy: 2.745 local terms energy: -188.221959 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -30.875 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: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -569.124040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.124040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.324040 (E_RNA) where: Base-Base interactions energy: -314.388 where: short stacking energy: -126.177 Base-Backbone interact. energy: 2.987 local terms energy: -165.922516 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -20.169 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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -911.056583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.056583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.456583 (E_RNA) where: Base-Base interactions energy: -542.240 where: short stacking energy: -227.985 Base-Backbone interact. energy: -1.362 local terms energy: -246.854479 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -67.336 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -904.950909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.950909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.350909 (E_RNA) where: Base-Base interactions energy: -527.764 where: short stacking energy: -240.200 Base-Backbone interact. energy: -1.441 local terms energy: -255.145903 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -69.689 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: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -885.235146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.235146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.835146 (E_RNA) where: Base-Base interactions energy: -503.065 where: short stacking energy: -227.130 Base-Backbone interact. energy: -0.010 local terms energy: -259.760297 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -70.478 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: 91 Temperature: 1.050000 Total energy: -852.816366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.816366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.416366 (E_RNA) where: Base-Base interactions energy: -499.471 where: short stacking energy: -210.938 Base-Backbone interact. energy: -0.274 local terms energy: -230.671483 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -69.071 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -763.574363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.574363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.974363 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -176.119 Base-Backbone interact. energy: -1.909 local terms energy: -213.446412 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -50.631 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: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -747.428183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.428183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.628183 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.631 local terms energy: -230.880655 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -691.407688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.407688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407688 (E_RNA) where: Base-Base interactions energy: -369.575 where: short stacking energy: -171.517 Base-Backbone interact. energy: -1.638 local terms energy: -203.194094 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -41.679 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: 91 Temperature: 1.250000 Total energy: -655.637590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.637590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.437590 (E_RNA) where: Base-Base interactions energy: -345.843 where: short stacking energy: -130.841 Base-Backbone interact. energy: 0.968 local terms energy: -195.563015 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -30.551 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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -576.032356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.032356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.632356 (E_RNA) where: Base-Base interactions energy: -302.396 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.390 local terms energy: -159.846546 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -28.977 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: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -536.520586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.720586 (E_RNA) where: Base-Base interactions energy: -275.797 where: short stacking energy: -122.194 Base-Backbone interact. energy: 1.813 local terms energy: -170.737046 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -20.016 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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -927.141932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.141932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.541932 (E_RNA) where: Base-Base interactions energy: -549.566 where: short stacking energy: -232.155 Base-Backbone interact. energy: -2.830 local terms energy: -254.144965 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -66.378 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -905.822595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.822595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.422595 (E_RNA) where: Base-Base interactions energy: -532.058 where: short stacking energy: -229.126 Base-Backbone interact. energy: -0.780 local terms energy: -250.584982 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -72.871 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -884.917408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.917408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.517408 (E_RNA) where: Base-Base interactions energy: -505.840 where: short stacking energy: -227.171 Base-Backbone interact. energy: -0.226 local terms energy: -256.450663 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -68.745 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -849.545956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.545956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.145956 (E_RNA) where: Base-Base interactions energy: -493.661 where: short stacking energy: -227.718 Base-Backbone interact. energy: 0.178 local terms energy: -233.663039 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -69.910 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -761.315896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.315896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.715896 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -178.869 Base-Backbone interact. energy: -1.555 local terms energy: -221.257882 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -48.872 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -730.812325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.012325 (E_RNA) where: Base-Base interactions energy: -407.612 where: short stacking energy: -185.100 Base-Backbone interact. energy: 1.545 local terms energy: -205.945080 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -693.454876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.454876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654876 (E_RNA) where: Base-Base interactions energy: -362.630 where: short stacking energy: -157.388 Base-Backbone interact. energy: -3.405 local terms energy: -217.619813 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -639.450394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.450394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.850394 (E_RNA) where: Base-Base interactions energy: -346.675 where: short stacking energy: -142.541 Base-Backbone interact. energy: 1.869 local terms energy: -174.044128 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -34.852 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: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -551.452454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.452454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.452454 (E_RNA) where: Base-Base interactions energy: -271.608 where: short stacking energy: -111.956 Base-Backbone interact. energy: -2.300 local terms energy: -178.544234 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -24.792 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -547.186390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.186390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.986390 (E_RNA) where: Base-Base interactions energy: -282.395 where: short stacking energy: -111.548 Base-Backbone interact. energy: 4.831 local terms energy: -163.422120 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -19.620 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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -922.826947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.826947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.426947 (E_RNA) where: Base-Base interactions energy: -554.853 where: short stacking energy: -235.620 Base-Backbone interact. energy: 2.259 local terms energy: -247.832677 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -65.418 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: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -911.590922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.590922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.990922 (E_RNA) where: Base-Base interactions energy: -535.551 where: short stacking energy: -240.465 Base-Backbone interact. energy: -1.220 local terms energy: -254.219292 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -62.345 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -69.862 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: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -874.821908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.821908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.421908 (E_RNA) where: Base-Base interactions energy: -492.388 where: short stacking energy: -214.509 Base-Backbone interact. energy: -0.310 local terms energy: -259.723512 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -73.583 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -850.318334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.318334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.118334 (E_RNA) where: Base-Base interactions energy: -492.552 where: short stacking energy: -214.818 Base-Backbone interact. energy: -1.160 local terms energy: -241.406688 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -732.671652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.671652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.071652 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.759 local terms energy: -205.845002 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -39.392 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -725.596285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.596285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.596285 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -168.058 Base-Backbone interact. energy: -1.228 local terms energy: -216.418231 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -691.670182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.670182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270182 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.244 local terms energy: -204.473195 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -45.579 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: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -653.139282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.139282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.739282 (E_RNA) where: Base-Base interactions energy: -330.081 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.994 local terms energy: -199.663535 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -32.083 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: 93 Temperature: 1.300000 Total energy: -548.610551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.610551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.610551 (E_RNA) where: Base-Base interactions energy: -282.577 where: short stacking energy: -126.873 Base-Backbone interact. energy: -1.194 local terms energy: -165.839477 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -29.336 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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -577.008413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.608413 (E_RNA) where: Base-Base interactions energy: -301.863 where: short stacking energy: -124.351 Base-Backbone interact. energy: -1.789 local terms energy: -168.956604 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -18.981 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -925.587614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.587614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.187614 (E_RNA) where: Base-Base interactions energy: -534.764 where: short stacking energy: -236.668 Base-Backbone interact. energy: -0.477 local terms energy: -267.946563 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -76.762 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: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -903.583146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.583146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.783146 (E_RNA) where: Base-Base interactions energy: -537.419 where: short stacking energy: -222.887 Base-Backbone interact. energy: -1.768 local terms energy: -245.595889 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -71.930 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: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -874.400968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.400968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.400968 (E_RNA) where: Base-Base interactions energy: -512.786 where: short stacking energy: -238.342 Base-Backbone interact. energy: -0.146 local terms energy: -244.469326 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -73.674 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -832.873820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.873820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.473820 (E_RNA) where: Base-Base interactions energy: -477.158 where: short stacking energy: -202.907 Base-Backbone interact. energy: -0.353 local terms energy: -232.962705 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -71.402 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: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -772.880950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.880950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.880950 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -200.900 Base-Backbone interact. energy: 0.121 local terms energy: -224.715926 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -737.834694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.834694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.034694 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.699 local terms energy: -215.007872 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -660.167998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.167998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.767998 (E_RNA) where: Base-Base interactions energy: -344.067 where: short stacking energy: -145.263 Base-Backbone interact. energy: -1.139 local terms energy: -201.561772 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -41.521 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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -653.896815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.896815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.496815 (E_RNA) where: Base-Base interactions energy: -346.832 where: short stacking energy: -152.562 Base-Backbone interact. energy: 0.066 local terms energy: -184.730606 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -32.850 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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -566.046644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.046644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846644 (E_RNA) where: Base-Base interactions energy: -294.360 where: short stacking energy: -120.033 Base-Backbone interact. energy: 2.391 local terms energy: -167.877957 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -23.795 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: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -542.003960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.003960 (E_RNA) where: Base-Base interactions energy: -284.503 where: short stacking energy: -117.206 Base-Backbone interact. energy: 2.866 local terms energy: -161.366807 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -16.173 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: 95 Temperature: 0.900000 Total energy: -913.785725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.785725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.985725 (E_RNA) where: Base-Base interactions energy: -526.757 where: short stacking energy: -238.394 Base-Backbone interact. energy: -1.582 local terms energy: -266.646790 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -69.675 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: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -889.589704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.589704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.189704 (E_RNA) where: Base-Base interactions energy: -530.889 where: short stacking energy: -223.498 Base-Backbone interact. energy: 1.991 local terms energy: -238.292109 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -66.101 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: 95 Temperature: 1.000000 Total energy: -844.044771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.044771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.644771 (E_RNA) where: Base-Base interactions energy: -484.882 where: short stacking energy: -220.585 Base-Backbone interact. energy: -0.432 local terms energy: -236.331256 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -66.468 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: 95 Temperature: 1.050000 Total energy: -842.473934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.473934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.673934 (E_RNA) where: Base-Base interactions energy: -468.524 where: short stacking energy: -206.330 Base-Backbone interact. energy: -1.991 local terms energy: -253.158798 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -68.502 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -785.626768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.626768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.226768 (E_RNA) where: Base-Base interactions energy: -444.572 where: short stacking energy: -199.079 Base-Backbone interact. energy: -0.286 local terms energy: -218.368670 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -56.137 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -747.010027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.010027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.610027 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -171.907 Base-Backbone interact. energy: -3.514 local terms energy: -210.256169 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -54.407 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: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -732.326137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.326137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.926137 (E_RNA) where: Base-Base interactions energy: -383.996 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.087 local terms energy: -225.843125 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -43.048 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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -649.428969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.428969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.428969 (E_RNA) where: Base-Base interactions energy: -346.725 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.583 local terms energy: -185.121002 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -27.500 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -601.466669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.466669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066669 (E_RNA) where: Base-Base interactions energy: -309.088 where: short stacking energy: -115.701 Base-Backbone interact. energy: 0.023 local terms energy: -188.001318 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -31.812 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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -533.232074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.232074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.032074 (E_RNA) where: Base-Base interactions energy: -267.320 where: short stacking energy: -109.501 Base-Backbone interact. energy: -0.491 local terms energy: -159.221203 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -18.742 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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -921.831047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.831047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.431047 (E_RNA) where: Base-Base interactions energy: -538.329 where: short stacking energy: -222.133 Base-Backbone interact. energy: -0.635 local terms energy: -260.467002 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -66.856 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -890.682392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.682392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.082392 (E_RNA) where: Base-Base interactions energy: -520.594 where: short stacking energy: -227.446 Base-Backbone interact. energy: -2.035 local terms energy: -247.453456 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -67.859 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -873.905408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.905408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.305408 (E_RNA) where: Base-Base interactions energy: -496.060 where: short stacking energy: -214.208 Base-Backbone interact. energy: 0.375 local terms energy: -257.620589 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -75.706 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -822.374151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.374151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.974151 (E_RNA) where: Base-Base interactions energy: -457.336 where: short stacking energy: -187.037 Base-Backbone interact. energy: -1.459 local terms energy: -241.178769 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -60.533 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -750.164442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.164442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.364442 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -203.051 Base-Backbone interact. energy: -1.126 local terms energy: -217.707298 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -57.891 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: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -733.494465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.494465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.094465 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -185.358 Base-Backbone interact. energy: 1.511 local terms energy: -207.204054 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -48.959 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: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -670.343917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.343917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543917 (E_RNA) where: Base-Base interactions energy: -359.070 where: short stacking energy: -143.481 Base-Backbone interact. energy: -2.265 local terms energy: -190.209159 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -669.768500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.768500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.768500 (E_RNA) where: Base-Base interactions energy: -381.543 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.944 local terms energy: -179.280844 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -41.922 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: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -592.201480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.801480 (E_RNA) where: Base-Base interactions energy: -317.304 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.215 local terms energy: -170.282934 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -25.953 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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -593.094244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.094244 (E_RNA) where: Base-Base interactions energy: -327.129 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.434 local terms energy: -157.531277 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -26.083 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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -913.410131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.410131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.610131 (E_RNA) where: Base-Base interactions energy: -544.153 where: short stacking energy: -236.222 Base-Backbone interact. energy: 0.222 local terms energy: -250.679182 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -66.566 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: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -911.885589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.885589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.485589 (E_RNA) where: Base-Base interactions energy: -532.991 where: short stacking energy: -245.160 Base-Backbone interact. energy: 4.952 local terms energy: -261.447322 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -79.775 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: 97 Temperature: 1.000000 Total energy: -891.667283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.667283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.267283 (E_RNA) where: Base-Base interactions energy: -505.126 where: short stacking energy: -229.763 Base-Backbone interact. energy: -1.171 local terms energy: -262.969990 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -70.601 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -801.992578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.992578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.392578 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -196.263 Base-Backbone interact. energy: -0.496 local terms energy: -247.163336 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -60.274 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -824.484890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.484890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.084890 (E_RNA) where: Base-Base interactions energy: -475.844 where: short stacking energy: -199.878 Base-Backbone interact. energy: 0.704 local terms energy: -226.945146 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -59.939 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -726.296348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.296348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.896348 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -155.509 Base-Backbone interact. energy: -1.528 local terms energy: -204.278202 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -32.688 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: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -724.160275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.160275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760275 (E_RNA) where: Base-Base interactions energy: -385.606 where: short stacking energy: -182.629 Base-Backbone interact. energy: 1.143 local terms energy: -217.296968 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -51.845 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -634.034641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.034641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434641 (E_RNA) where: Base-Base interactions energy: -346.023 where: short stacking energy: -146.088 Base-Backbone interact. energy: -1.064 local terms energy: -175.347549 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -27.291 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -627.699416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.699416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.899416 (E_RNA) where: Base-Base interactions energy: -340.888 where: short stacking energy: -152.108 Base-Backbone interact. energy: 2.796 local terms energy: -179.807129 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -39.953 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: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -605.446866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246866 (E_RNA) where: Base-Base interactions energy: -336.103 where: short stacking energy: -139.423 Base-Backbone interact. energy: -2.689 local terms energy: -160.455140 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -27.309 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: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -915.588610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.588610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.188610 (E_RNA) where: Base-Base interactions energy: -528.895 where: short stacking energy: -224.462 Base-Backbone interact. energy: 1.689 local terms energy: -265.982239 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -66.587 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -879.714607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.714607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.314607 (E_RNA) where: Base-Base interactions energy: -509.143 where: short stacking energy: -224.218 Base-Backbone interact. energy: -0.707 local terms energy: -247.465075 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -68.286 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: 98 Temperature: 1.000000 Total energy: -889.226389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.226389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.426389 (E_RNA) where: Base-Base interactions energy: -513.001 where: short stacking energy: -228.616 Base-Backbone interact. energy: -0.961 local terms energy: -256.464822 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -68.034 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -775.630743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.630743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.030743 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -181.615 Base-Backbone interact. energy: -2.336 local terms energy: -226.875109 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -48.018 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -812.249720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.249720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.449720 (E_RNA) where: Base-Base interactions energy: -462.815 where: short stacking energy: -198.213 Base-Backbone interact. energy: -0.113 local terms energy: -230.522270 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -59.825 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -694.212164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.212164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812164 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -156.179 Base-Backbone interact. energy: 3.892 local terms energy: -208.455501 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -720.613128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.613128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.813128 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.905 local terms energy: -208.361926 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -623.632870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.632870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032870 (E_RNA) where: Base-Base interactions energy: -347.163 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.711 local terms energy: -155.158582 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -26.677 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: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -576.922278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.722278 (E_RNA) where: Base-Base interactions energy: -297.656 where: short stacking energy: -110.730 Base-Backbone interact. energy: -0.740 local terms energy: -172.326618 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -12.802 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: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -588.914050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.914050 (E_RNA) where: Base-Base interactions energy: -310.331 where: short stacking energy: -130.721 Base-Backbone interact. energy: -1.833 local terms energy: -168.750021 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.430 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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -925.860138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.860138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.260138 (E_RNA) where: Base-Base interactions energy: -563.017 where: short stacking energy: -220.731 Base-Backbone interact. energy: -0.769 local terms energy: -241.474202 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -62.852 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -898.102813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.102813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.702813 (E_RNA) where: Base-Base interactions energy: -529.153 where: short stacking energy: -211.883 Base-Backbone interact. energy: -0.755 local terms energy: -245.795175 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -65.981 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: 99 Temperature: 1.000000 Total energy: -854.490165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.490165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.890165 (E_RNA) where: Base-Base interactions energy: -481.682 where: short stacking energy: -209.695 Base-Backbone interact. energy: -1.738 local terms energy: -250.469811 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -815.496958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.496958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.096958 (E_RNA) where: Base-Base interactions energy: -466.174 where: short stacking energy: -201.278 Base-Backbone interact. energy: -0.714 local terms energy: -226.208995 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -57.438 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -730.779966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.779966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379966 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -180.590 Base-Backbone interact. energy: -0.529 local terms energy: -217.372596 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -43.473 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -744.268161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.268161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.868161 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -188.918 Base-Backbone interact. energy: -0.862 local terms energy: -204.677215 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -55.246 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -734.310246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.310246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.510246 (E_RNA) where: Base-Base interactions energy: -402.404 where: short stacking energy: -176.266 Base-Backbone interact. energy: -1.537 local terms energy: -211.569536 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -609.320786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.320786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.120786 (E_RNA) where: Base-Base interactions energy: -315.388 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.513 local terms energy: -178.219677 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -28.899 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: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -622.962825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.962825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.762825 (E_RNA) where: Base-Base interactions energy: -340.305 where: short stacking energy: -150.391 Base-Backbone interact. energy: 1.198 local terms energy: -168.656123 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -27.659 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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -575.016616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.016616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.016616 (E_RNA) where: Base-Base interactions energy: -284.723 where: short stacking energy: -127.394 Base-Backbone interact. energy: -0.984 local terms energy: -181.308887 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -23.669 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: 100 Temperature: 0.900000 Total energy: -921.615146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.615146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.815146 (E_RNA) where: Base-Base interactions energy: -547.662 where: short stacking energy: -231.495 Base-Backbone interact. energy: -1.411 local terms energy: -253.741667 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -68.128 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: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -893.395159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.395159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.795159 (E_RNA) where: Base-Base interactions energy: -514.980 where: short stacking energy: -204.970 Base-Backbone interact. energy: -0.732 local terms energy: -257.083490 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -61.967 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -877.103113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.103113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.303113 (E_RNA) where: Base-Base interactions energy: -493.869 where: short stacking energy: -237.386 Base-Backbone interact. energy: 1.547 local terms energy: -265.980959 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -76.204 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -851.096930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.096930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.496930 (E_RNA) where: Base-Base interactions energy: -478.097 where: short stacking energy: -205.293 Base-Backbone interact. energy: -0.507 local terms energy: -251.892918 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -70.851 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -733.807677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.807677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.007677 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -190.841 Base-Backbone interact. energy: -0.404 local terms energy: -217.175425 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -51.149 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -738.327127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.327127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.927127 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -181.111 Base-Backbone interact. energy: -0.665 local terms energy: -202.452352 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -50.252 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -664.247337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.247337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.647337 (E_RNA) where: Base-Base interactions energy: -388.992 where: short stacking energy: -160.842 Base-Backbone interact. energy: 0.111 local terms energy: -163.766207 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -39.925 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -689.087993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.087993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087993 (E_RNA) where: Base-Base interactions energy: -364.477 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.764 local terms energy: -206.846262 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -48.223 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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -563.328478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.328478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.928478 (E_RNA) where: Base-Base interactions energy: -289.239 where: short stacking energy: -120.884 Base-Backbone interact. energy: 1.127 local terms energy: -170.816061 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -21.990 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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -595.873362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.473362 (E_RNA) where: Base-Base interactions energy: -315.865 where: short stacking energy: -124.483 Base-Backbone interact. energy: 1.628 local terms energy: -168.236011 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -917.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.575948 (E_RNA) where: Base-Base interactions energy: -548.488 where: short stacking energy: -218.427 Base-Backbone interact. energy: 0.070 local terms energy: -247.158619 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -70.745 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: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -890.898051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.898051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.498051 (E_RNA) where: Base-Base interactions energy: -521.084 where: short stacking energy: -212.840 Base-Backbone interact. energy: -2.059 local terms energy: -245.355660 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -63.655 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -871.099908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.099908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.699908 (E_RNA) where: Base-Base interactions energy: -500.716 where: short stacking energy: -221.315 Base-Backbone interact. energy: 0.997 local terms energy: -248.981040 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -72.015 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -847.581180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.581180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.781180 (E_RNA) where: Base-Base interactions energy: -480.760 where: short stacking energy: -206.438 Base-Backbone interact. energy: -0.535 local terms energy: -247.486505 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -64.514 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -760.528334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.528334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.728334 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -181.362 Base-Backbone interact. energy: 0.764 local terms energy: -224.305517 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -56.193 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: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -754.899433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.899433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.299433 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -176.338 Base-Backbone interact. energy: 2.363 local terms energy: -223.440592 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -55.745 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -653.626901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.626901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.226901 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -148.500 Base-Backbone interact. energy: -1.284 local terms energy: -182.887503 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -31.127 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -616.401833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.401833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.001833 (E_RNA) where: Base-Base interactions energy: -326.710 where: short stacking energy: -135.154 Base-Backbone interact. energy: -1.158 local terms energy: -184.133109 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -37.630 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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -669.570304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.570304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570304 (E_RNA) where: Base-Base interactions energy: -365.597 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.927 local terms energy: -186.045689 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -38.515 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: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -602.557739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.957739 (E_RNA) where: Base-Base interactions energy: -330.326 where: short stacking energy: -138.048 Base-Backbone interact. energy: 1.135 local terms energy: -161.767009 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -30.738 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: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -922.852894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.852894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.252894 (E_RNA) where: Base-Base interactions energy: -540.115 where: short stacking energy: -233.736 Base-Backbone interact. energy: -0.335 local terms energy: -261.802656 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -74.334 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -909.746416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.746416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.546416 (E_RNA) where: Base-Base interactions energy: -538.592 where: short stacking energy: -224.010 Base-Backbone interact. energy: -2.159 local terms energy: -253.795420 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -67.768 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -870.094814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.094814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.494814 (E_RNA) where: Base-Base interactions energy: -515.702 where: short stacking energy: -212.113 Base-Backbone interact. energy: -2.033 local terms energy: -231.760015 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -69.957 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -842.349148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.349148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.949148 (E_RNA) where: Base-Base interactions energy: -477.898 where: short stacking energy: -217.842 Base-Backbone interact. energy: -0.711 local terms energy: -241.340399 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -66.319 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -747.493061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.493061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.893061 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.163 local terms energy: -228.552805 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -57.351 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -773.867374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.867374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.867374 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -186.989 Base-Backbone interact. energy: -0.417 local terms energy: -215.894948 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -670.149862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.149862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149862 (E_RNA) where: Base-Base interactions energy: -361.980 where: short stacking energy: -143.775 Base-Backbone interact. energy: 1.953 local terms energy: -193.123123 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -35.072 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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -614.805361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.805361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.005361 (E_RNA) where: Base-Base interactions energy: -339.325 where: short stacking energy: -134.334 Base-Backbone interact. energy: -1.073 local terms energy: -164.607992 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -21.428 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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -670.993104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.993104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.593104 (E_RNA) where: Base-Base interactions energy: -351.244 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.761 local terms energy: -205.587864 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -46.952 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: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -605.209338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.609338 (E_RNA) where: Base-Base interactions energy: -324.377 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.582 local terms energy: -168.650411 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -30.816 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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -925.873627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.873627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.473627 (E_RNA) where: Base-Base interactions energy: -549.355 where: short stacking energy: -230.781 Base-Backbone interact. energy: -0.466 local terms energy: -253.652616 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -74.913 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -905.528314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.528314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.128314 (E_RNA) where: Base-Base interactions energy: -532.239 where: short stacking energy: -218.825 Base-Backbone interact. energy: -1.250 local terms energy: -249.639500 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -69.027 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -877.036121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.036121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.636121 (E_RNA) where: Base-Base interactions energy: -514.348 where: short stacking energy: -226.415 Base-Backbone interact. energy: -0.266 local terms energy: -240.021492 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -67.806 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -835.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.426548 (E_RNA) where: Base-Base interactions energy: -477.642 where: short stacking energy: -211.389 Base-Backbone interact. energy: -0.510 local terms energy: -236.274262 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -64.133 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -757.466195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.466195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.066195 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -177.296 Base-Backbone interact. energy: -0.520 local terms energy: -217.587220 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -51.444 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -745.310222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.310222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.910222 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -179.170 Base-Backbone interact. energy: -0.172 local terms energy: -214.873737 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -55.311 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: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -658.896390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.896390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.496390 (E_RNA) where: Base-Base interactions energy: -336.088 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.209 local terms energy: -218.199387 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -699.106757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.106757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.706757 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -157.884 Base-Backbone interact. energy: -1.387 local terms energy: -204.930590 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -37.060 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: 103 Temperature: 1.300000 Total energy: -640.249511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.249511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449511 (E_RNA) where: Base-Base interactions energy: -357.567 where: short stacking energy: -141.843 Base-Backbone interact. energy: -2.677 local terms energy: -170.205598 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -29.852 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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -615.976882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.976882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.576882 (E_RNA) where: Base-Base interactions energy: -339.568 where: short stacking energy: -125.563 Base-Backbone interact. energy: 1.548 local terms energy: -164.557166 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -930.249579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.249579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.649579 (E_RNA) where: Base-Base interactions energy: -559.404 where: short stacking energy: -228.324 Base-Backbone interact. energy: 0.823 local terms energy: -251.068271 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -73.091 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: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -888.145301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.145301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.745301 (E_RNA) where: Base-Base interactions energy: -514.318 where: short stacking energy: -227.476 Base-Backbone interact. energy: -1.216 local terms energy: -250.210384 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -66.471 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -896.891661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.891661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.491661 (E_RNA) where: Base-Base interactions energy: -518.660 where: short stacking energy: -241.219 Base-Backbone interact. energy: -0.398 local terms energy: -255.433058 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -75.487 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -822.863314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.863314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.463314 (E_RNA) where: Base-Base interactions energy: -463.590 where: short stacking energy: -217.742 Base-Backbone interact. energy: -0.003 local terms energy: -236.870490 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -64.536 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -737.129619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.129619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.529619 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -174.724 Base-Backbone interact. energy: -0.061 local terms energy: -219.995051 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -48.365 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -716.479931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.479931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479931 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.460 local terms energy: -186.819733 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -662.775100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.775100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.375100 (E_RNA) where: Base-Base interactions energy: -356.710 where: short stacking energy: -143.923 Base-Backbone interact. energy: -1.322 local terms energy: -182.342555 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -624.414087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.414087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.414087 (E_RNA) where: Base-Base interactions energy: -334.484 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.402 local terms energy: -181.527525 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -33.623 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -614.653011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.653011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.453011 (E_RNA) where: Base-Base interactions energy: -330.277 where: short stacking energy: -130.388 Base-Backbone interact. energy: -1.148 local terms energy: -168.028424 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -22.575 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: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -607.788472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.788472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.988472 (E_RNA) where: Base-Base interactions energy: -339.652 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.419 local terms energy: -157.916757 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -32.095 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: 105 Temperature: 0.900000 Total energy: -933.761929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.761929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.361929 (E_RNA) where: Base-Base interactions energy: -556.353 where: short stacking energy: -238.401 Base-Backbone interact. energy: 2.119 local terms energy: -257.128717 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -72.126 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -906.704919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.704919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.304919 (E_RNA) where: Base-Base interactions energy: -524.831 where: short stacking energy: -234.500 Base-Backbone interact. energy: -0.062 local terms energy: -259.412328 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -74.959 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: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -881.800159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.800159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.400159 (E_RNA) where: Base-Base interactions energy: -511.291 where: short stacking energy: -217.376 Base-Backbone interact. energy: -0.930 local terms energy: -247.179270 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -65.406 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -846.225094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.225094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.825094 (E_RNA) where: Base-Base interactions energy: -484.369 where: short stacking energy: -231.429 Base-Backbone interact. energy: -0.753 local terms energy: -238.703244 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -64.853 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -781.362529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.362529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.762529 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -197.784 Base-Backbone interact. energy: -0.329 local terms energy: -218.623267 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -55.391 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: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -741.745065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.745065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.945065 (E_RNA) where: Base-Base interactions energy: -409.688 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.441 local terms energy: -212.816492 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -653.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.495208 (E_RNA) where: Base-Base interactions energy: -332.188 where: short stacking energy: -132.412 Base-Backbone interact. energy: -2.197 local terms energy: -197.110956 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -28.107 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -629.156990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.156990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.756990 (E_RNA) where: Base-Base interactions energy: -325.546 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.001 local terms energy: -190.209944 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -36.962 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -589.092792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.092792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.092792 (E_RNA) where: Base-Base interactions energy: -295.079 where: short stacking energy: -114.551 Base-Backbone interact. energy: 0.631 local terms energy: -177.644579 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -27.643 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: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -656.793971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.793971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593971 (E_RNA) where: Base-Base interactions energy: -351.199 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.570 local terms energy: -189.825596 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -31.629 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: 106 Temperature: 0.900000 Total energy: -929.126927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.126927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.526927 (E_RNA) where: Base-Base interactions energy: -543.011 where: short stacking energy: -241.179 Base-Backbone interact. energy: -0.509 local terms energy: -265.006925 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -75.676 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -929.175354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.175354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.775354 (E_RNA) where: Base-Base interactions energy: -561.707 where: short stacking energy: -244.209 Base-Backbone interact. energy: -0.366 local terms energy: -244.702430 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -76.187 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: 106 Temperature: 1.000000 Total energy: -819.817585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.817585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.217585 (E_RNA) where: Base-Base interactions energy: -455.083 where: short stacking energy: -196.243 Base-Backbone interact. energy: -0.509 local terms energy: -243.625782 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -865.384356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.384356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.384356 (E_RNA) where: Base-Base interactions energy: -494.732 where: short stacking energy: -213.302 Base-Backbone interact. energy: -1.260 local terms energy: -252.392210 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -790.522645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.522645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.722645 (E_RNA) where: Base-Base interactions energy: -447.946 where: short stacking energy: -193.104 Base-Backbone interact. energy: -0.299 local terms energy: -223.477298 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -58.368 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -765.886032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.886032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.886032 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -212.662 Base-Backbone interact. energy: 0.409 local terms energy: -212.161410 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -67.282 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -655.966104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.966104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.966104 (E_RNA) where: Base-Base interactions energy: -365.575 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.216 local terms energy: -173.175576 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -25.307 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: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -639.253250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.253250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.053250 (E_RNA) where: Base-Base interactions energy: -339.617 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.283 local terms energy: -184.153673 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -36.290 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -686.519515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.519515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519515 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -160.470 Base-Backbone interact. energy: -1.935 local terms energy: -171.638672 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -33.174 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -576.045707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.045707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.045707 (E_RNA) where: Base-Base interactions energy: -297.920 where: short stacking energy: -124.536 Base-Backbone interact. energy: -1.399 local terms energy: -177.726780 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -22.304 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: 107 Temperature: 0.900000 Total energy: -936.438984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.438984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.038984 (E_RNA) where: Base-Base interactions energy: -537.693 where: short stacking energy: -249.711 Base-Backbone interact. energy: -1.270 local terms energy: -275.075885 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -79.855 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: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -906.005976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.005976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.205976 (E_RNA) where: Base-Base interactions energy: -540.774 where: short stacking energy: -225.188 Base-Backbone interact. energy: -0.935 local terms energy: -245.496965 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -69.380 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -832.558093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.558093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.158093 (E_RNA) where: Base-Base interactions energy: -483.318 where: short stacking energy: -205.706 Base-Backbone interact. energy: -0.609 local terms energy: -226.230857 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -60.897 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -868.434616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.434616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.634616 (E_RNA) where: Base-Base interactions energy: -507.266 where: short stacking energy: -227.327 Base-Backbone interact. energy: -0.491 local terms energy: -241.877651 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -68.574 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -790.785342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.785342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.785342 (E_RNA) where: Base-Base interactions energy: -446.734 where: short stacking energy: -184.154 Base-Backbone interact. energy: -0.356 local terms energy: -226.695329 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -767.597316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.597316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.597316 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -180.458 Base-Backbone interact. energy: -1.028 local terms energy: -218.338476 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -652.805618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.805618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.405618 (E_RNA) where: Base-Base interactions energy: -337.989 where: short stacking energy: -140.060 Base-Backbone interact. energy: 0.874 local terms energy: -202.291019 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -691.274029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.274029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674029 (E_RNA) where: Base-Base interactions energy: -376.725 where: short stacking energy: -137.180 Base-Backbone interact. energy: 1.055 local terms energy: -195.003571 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -37.853 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: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -622.696902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.696902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.496902 (E_RNA) where: Base-Base interactions energy: -337.206 where: short stacking energy: -135.822 Base-Backbone interact. energy: 1.640 local terms energy: -171.930846 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -33.054 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: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -628.606348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.606348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.206348 (E_RNA) where: Base-Base interactions energy: -331.955 where: short stacking energy: -139.568 Base-Backbone interact. energy: 2.204 local terms energy: -185.454863 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -35.719 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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -933.154360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.154360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.554360 (E_RNA) where: Base-Base interactions energy: -540.831 where: short stacking energy: -231.817 Base-Backbone interact. energy: -0.059 local terms energy: -271.663830 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -73.296 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -925.093855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.093855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.693855 (E_RNA) where: Base-Base interactions energy: -542.683 where: short stacking energy: -218.299 Base-Backbone interact. energy: -1.014 local terms energy: -258.997081 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -69.659 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -906.842633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.842633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.242633 (E_RNA) where: Base-Base interactions energy: -522.985 where: short stacking energy: -227.799 Base-Backbone interact. energy: -0.835 local terms energy: -262.423111 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -72.681 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -822.517276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.517276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.117276 (E_RNA) where: Base-Base interactions energy: -461.757 where: short stacking energy: -207.291 Base-Backbone interact. energy: -0.186 local terms energy: -238.173530 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -64.792 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -761.871576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.871576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.471576 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -189.511 Base-Backbone interact. energy: -0.259 local terms energy: -218.214064 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -54.133 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -781.499796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.499796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.099796 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -204.672 Base-Backbone interact. energy: -0.479 local terms energy: -215.793653 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -54.389 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -694.848918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.848918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848918 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -159.864 Base-Backbone interact. energy: 2.697 local terms energy: -185.175040 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -33.043 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -633.426784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.426784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.226784 (E_RNA) where: Base-Base interactions energy: -336.647 where: short stacking energy: -132.325 Base-Backbone interact. energy: 1.373 local terms energy: -191.952747 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -38.378 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: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -600.196392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.996392 (E_RNA) where: Base-Base interactions energy: -304.043 where: short stacking energy: -123.495 Base-Backbone interact. energy: 0.696 local terms energy: -190.649331 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -22.452 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: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -624.087238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.087238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.687238 (E_RNA) where: Base-Base interactions energy: -341.888 where: short stacking energy: -131.979 Base-Backbone interact. energy: 0.786 local terms energy: -169.585843 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -22.580 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -931.425350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.425350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.025350 (E_RNA) where: Base-Base interactions energy: -539.725 where: short stacking energy: -244.475 Base-Backbone interact. energy: 0.043 local terms energy: -269.343059 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -78.761 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: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -923.991068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.991068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.391068 (E_RNA) where: Base-Base interactions energy: -538.154 where: short stacking energy: -232.857 Base-Backbone interact. energy: -2.646 local terms energy: -262.591622 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -65.417 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: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -853.879013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.879013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.279013 (E_RNA) where: Base-Base interactions energy: -500.309 where: short stacking energy: -207.873 Base-Backbone interact. energy: -0.245 local terms energy: -232.725166 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -64.205 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -795.658193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.658193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.258193 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -198.084 Base-Backbone interact. energy: 0.268 local terms energy: -238.859176 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -60.313 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -781.553456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.553456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.953456 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -190.876 Base-Backbone interact. energy: -0.128 local terms energy: -228.508763 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -54.977 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -731.711787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.711787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111787 (E_RNA) where: Base-Base interactions energy: -404.833 where: short stacking energy: -165.168 Base-Backbone interact. energy: 4.506 local terms energy: -210.784149 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -44.493 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -707.063364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.063364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263364 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.686 local terms energy: -193.447490 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -635.177094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.177094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.177094 (E_RNA) where: Base-Base interactions energy: -342.146 where: short stacking energy: -140.383 Base-Backbone interact. energy: 1.561 local terms energy: -186.591354 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -35.531 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -604.662646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.462646 (E_RNA) where: Base-Base interactions energy: -308.312 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.738 local terms energy: -189.412981 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -38.389 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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -593.923912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.923912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.323912 (E_RNA) where: Base-Base interactions energy: -324.395 where: short stacking energy: -120.805 Base-Backbone interact. energy: -1.019 local terms energy: -156.909972 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -27.514 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: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -932.014684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.014684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.614684 (E_RNA) where: Base-Base interactions energy: -569.939 where: short stacking energy: -238.085 Base-Backbone interact. energy: -1.744 local terms energy: -237.931339 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -62.701 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: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -913.005467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.005467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.205467 (E_RNA) where: Base-Base interactions energy: -532.456 where: short stacking energy: -242.396 Base-Backbone interact. energy: -0.467 local terms energy: -261.282775 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -72.893 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: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -854.255237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.255237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.455237 (E_RNA) where: Base-Base interactions energy: -486.898 where: short stacking energy: -215.215 Base-Backbone interact. energy: -0.224 local terms energy: -248.333589 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -805.112407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.112407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.312407 (E_RNA) where: Base-Base interactions energy: -466.778 where: short stacking energy: -196.821 Base-Backbone interact. energy: -0.872 local terms energy: -218.662343 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -55.370 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -787.368068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.368068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.768068 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -198.968 Base-Backbone interact. energy: -0.801 local terms energy: -222.502701 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -60.668 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: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -719.340834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.340834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140834 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.247 local terms energy: -199.615208 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -705.938546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.938546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338546 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.728 local terms energy: -195.518886 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -659.012179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.012179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812179 (E_RNA) where: Base-Base interactions energy: -358.515 where: short stacking energy: -156.614 Base-Backbone interact. energy: -2.002 local terms energy: -192.294364 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -46.758 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: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -593.864623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064623 (E_RNA) where: Base-Base interactions energy: -317.953 where: short stacking energy: -123.373 Base-Backbone interact. energy: -2.290 local terms energy: -163.821872 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -27.847 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -582.654768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.654768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.454768 (E_RNA) where: Base-Base interactions energy: -303.212 where: short stacking energy: -122.153 Base-Backbone interact. energy: -2.430 local terms energy: -170.812440 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -27.407 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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -926.500879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.500879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.500879 (E_RNA) where: Base-Base interactions energy: -572.574 where: short stacking energy: -239.202 Base-Backbone interact. energy: -0.809 local terms energy: -236.117877 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -70.977 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -919.066845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.066845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.266845 (E_RNA) where: Base-Base interactions energy: -536.232 where: short stacking energy: -244.354 Base-Backbone interact. energy: 0.434 local terms energy: -264.469169 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -84.165 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: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -877.445478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.445478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.445478 (E_RNA) where: Base-Base interactions energy: -501.254 where: short stacking energy: -211.080 Base-Backbone interact. energy: 0.101 local terms energy: -259.292809 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -65.925 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -808.909834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.909834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.309834 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -195.994 Base-Backbone interact. energy: -1.405 local terms energy: -239.015236 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -56.050 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: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -821.895712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.895712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.095712 (E_RNA) where: Base-Base interactions energy: -472.082 where: short stacking energy: -210.377 Base-Backbone interact. energy: -0.821 local terms energy: -230.192368 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -63.597 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -756.363939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.363939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.963939 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -184.476 Base-Backbone interact. energy: -0.012 local terms energy: -202.776295 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -56.558 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -689.615574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.615574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815574 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.577 local terms energy: -176.007320 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -650.553747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.553747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.553747 (E_RNA) where: Base-Base interactions energy: -337.469 where: short stacking energy: -141.918 Base-Backbone interact. energy: -1.082 local terms energy: -204.003016 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -599.080496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.680496 (E_RNA) where: Base-Base interactions energy: -341.041 where: short stacking energy: -124.433 Base-Backbone interact. energy: -1.692 local terms energy: -151.946876 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -28.204 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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -563.016346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.016346 (E_RNA) where: Base-Base interactions energy: -309.015 where: short stacking energy: -135.705 Base-Backbone interact. energy: 1.094 local terms energy: -156.095560 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -24.066 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: 112 Temperature: 0.900000 Total energy: -926.188263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.188263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.588263 (E_RNA) where: Base-Base interactions energy: -527.270 where: short stacking energy: -244.937 Base-Backbone interact. energy: -2.990 local terms energy: -275.328437 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -81.035 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -911.203890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.203890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.803890 (E_RNA) where: Base-Base interactions energy: -531.492 where: short stacking energy: -213.928 Base-Backbone interact. energy: -0.322 local terms energy: -256.990264 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -70.092 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -856.598824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.598824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.998824 (E_RNA) where: Base-Base interactions energy: -491.421 where: short stacking energy: -202.632 Base-Backbone interact. energy: -1.280 local terms energy: -243.297838 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -833.475189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.475189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.075189 (E_RNA) where: Base-Base interactions energy: -486.340 where: short stacking energy: -224.400 Base-Backbone interact. energy: -0.424 local terms energy: -224.311657 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -62.769 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: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -788.614050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.614050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.214050 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -188.707 Base-Backbone interact. energy: -0.641 local terms energy: -229.755867 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -57.973 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -735.347989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.347989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.547989 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.848 local terms energy: -218.011699 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -655.746834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.746834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.546834 (E_RNA) where: Base-Base interactions energy: -373.984 where: short stacking energy: -155.191 Base-Backbone interact. energy: -1.178 local terms energy: -165.384593 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -27.396 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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -653.747879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.747879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747879 (E_RNA) where: Base-Base interactions energy: -371.454 where: short stacking energy: -148.728 Base-Backbone interact. energy: 2.854 local terms energy: -168.147354 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -31.079 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: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -602.062848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.262848 (E_RNA) where: Base-Base interactions energy: -327.166 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.218 local terms energy: -173.879247 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -25.886 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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -578.268853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.468853 (E_RNA) where: Base-Base interactions energy: -301.607 where: short stacking energy: -126.723 Base-Backbone interact. energy: 2.951 local terms energy: -169.812326 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -28.706 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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -925.149343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.149343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.349343 (E_RNA) where: Base-Base interactions energy: -537.096 where: short stacking energy: -243.492 Base-Backbone interact. energy: -0.108 local terms energy: -269.145109 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -73.696 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -903.996313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.996313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.396313 (E_RNA) where: Base-Base interactions energy: -532.794 where: short stacking energy: -219.833 Base-Backbone interact. energy: -0.293 local terms energy: -250.309309 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -63.776 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: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -877.893535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.893535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.893535 (E_RNA) where: Base-Base interactions energy: -516.933 where: short stacking energy: -232.045 Base-Backbone interact. energy: -0.538 local terms energy: -243.422136 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -70.188 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -826.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.185724 (E_RNA) where: Base-Base interactions energy: -479.765 where: short stacking energy: -224.632 Base-Backbone interact. energy: -0.575 local terms energy: -223.845327 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -66.770 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -780.629079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.629079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.229079 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -191.348 Base-Backbone interact. energy: -0.901 local terms energy: -217.012800 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -53.887 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -755.304457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.304457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.504457 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -176.131 Base-Backbone interact. energy: -1.488 local terms energy: -218.898592 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -648.518996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.518996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.718996 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -159.812 Base-Backbone interact. energy: -1.525 local terms energy: -166.657792 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -683.708129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.708129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908129 (E_RNA) where: Base-Base interactions energy: -376.549 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.841 local terms energy: -187.518241 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -26.517 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: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -611.219144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.219144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.819144 (E_RNA) where: Base-Base interactions energy: -330.309 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.788 local terms energy: -175.722099 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -29.667 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: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -579.042196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.042196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.242196 (E_RNA) where: Base-Base interactions energy: -307.627 where: short stacking energy: -129.360 Base-Backbone interact. energy: -1.231 local terms energy: -160.384554 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -28.169 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -921.219908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.219908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.219908 (E_RNA) where: Base-Base interactions energy: -533.105 where: short stacking energy: -236.124 Base-Backbone interact. energy: -0.949 local terms energy: -270.166016 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -75.002 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -907.971154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.971154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.571154 (E_RNA) where: Base-Base interactions energy: -531.036 where: short stacking energy: -227.375 Base-Backbone interact. energy: -0.594 local terms energy: -253.941963 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -71.302 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -877.161306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.161306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.361306 (E_RNA) where: Base-Base interactions energy: -500.780 where: short stacking energy: -226.466 Base-Backbone interact. energy: -1.464 local terms energy: -256.117098 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -73.422 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -769.684736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.684736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.084736 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -204.457 Base-Backbone interact. energy: 1.167 local terms energy: -227.104097 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -57.428 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -762.184120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.184120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.784120 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -197.529 Base-Backbone interact. energy: -0.723 local terms energy: -216.272828 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -56.813 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -778.842945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.842945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.242945 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -189.128 Base-Backbone interact. energy: -0.743 local terms energy: -228.958455 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -63.341 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -720.086921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.086921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286921 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.489 local terms energy: -183.474785 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -23.585 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: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -627.391048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.391048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.791048 (E_RNA) where: Base-Base interactions energy: -346.811 where: short stacking energy: -142.271 Base-Backbone interact. energy: -2.312 local terms energy: -166.667475 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -24.921 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -599.892894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.892894 (E_RNA) where: Base-Base interactions energy: -321.087 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.516 local terms energy: -179.289928 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -25.641 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: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -564.684609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.484609 (E_RNA) where: Base-Base interactions energy: -314.065 where: short stacking energy: -120.492 Base-Backbone interact. energy: -2.213 local terms energy: -142.207046 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -23.417 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -917.422495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.422495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.822495 (E_RNA) where: Base-Base interactions energy: -540.064 where: short stacking energy: -258.487 Base-Backbone interact. energy: -0.633 local terms energy: -256.125456 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -78.789 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: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -901.549082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.549082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.149082 (E_RNA) where: Base-Base interactions energy: -530.207 where: short stacking energy: -225.942 Base-Backbone interact. energy: -1.697 local terms energy: -247.244883 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -71.664 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -910.216749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.216749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.216749 (E_RNA) where: Base-Base interactions energy: -535.651 where: short stacking energy: -216.020 Base-Backbone interact. energy: -0.473 local terms energy: -257.093143 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -74.380 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -783.737254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.737254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.337254 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -198.073 Base-Backbone interact. energy: -1.069 local terms energy: -213.383102 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -53.725 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -772.189258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.189258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.589258 (E_RNA) where: Base-Base interactions energy: -436.551 where: short stacking energy: -190.752 Base-Backbone interact. energy: 1.616 local terms energy: -216.654713 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -56.905 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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -764.460650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.460650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.860650 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -190.245 Base-Backbone interact. energy: -0.550 local terms energy: -218.860408 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -56.915 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -719.966862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.966862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966862 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -174.150 Base-Backbone interact. energy: -1.974 local terms energy: -175.561967 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -38.902 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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -625.547034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.547034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.147034 (E_RNA) where: Base-Base interactions energy: -349.167 where: short stacking energy: -147.348 Base-Backbone interact. energy: 2.522 local terms energy: -165.502818 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -29.920 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -583.167828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.167828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.167828 (E_RNA) where: Base-Base interactions energy: -309.361 where: short stacking energy: -129.019 Base-Backbone interact. energy: -1.679 local terms energy: -155.127988 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -25.694 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: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -569.840916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.040916 (E_RNA) where: Base-Base interactions energy: -305.917 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.303 local terms energy: -162.820111 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -29.327 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: 116 Temperature: 0.900000 Total energy: -921.652260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.652260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.252260 (E_RNA) where: Base-Base interactions energy: -530.796 where: short stacking energy: -243.400 Base-Backbone interact. energy: -0.692 local terms energy: -267.763699 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -74.815 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: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -905.740910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.740910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.940910 (E_RNA) where: Base-Base interactions energy: -525.115 where: short stacking energy: -221.915 Base-Backbone interact. energy: -0.396 local terms energy: -261.430872 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -71.473 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -900.812902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.812902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.412902 (E_RNA) where: Base-Base interactions energy: -534.386 where: short stacking energy: -241.057 Base-Backbone interact. energy: -0.875 local terms energy: -243.151785 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -72.826 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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -771.089973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.089973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.689973 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -193.428 Base-Backbone interact. energy: -0.071 local terms energy: -226.738965 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -52.223 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -771.478711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.478711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.678711 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -194.865 Base-Backbone interact. energy: -0.948 local terms energy: -238.871921 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -59.491 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -757.756068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.756068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.956068 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -181.739 Base-Backbone interact. energy: -0.452 local terms energy: -207.684699 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -708.092056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.092056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292056 (E_RNA) where: Base-Base interactions energy: -396.679 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.404 local terms energy: -192.208306 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -639.727785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.727785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.327785 (E_RNA) where: Base-Base interactions energy: -352.375 where: short stacking energy: -136.090 Base-Backbone interact. energy: 1.699 local terms energy: -175.652549 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -24.755 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -618.447609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.447609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847609 (E_RNA) where: Base-Base interactions energy: -330.807 where: short stacking energy: -123.441 Base-Backbone interact. energy: -0.727 local terms energy: -184.313363 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -26.714 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -580.035986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.435986 (E_RNA) where: Base-Base interactions energy: -300.945 where: short stacking energy: -113.870 Base-Backbone interact. energy: -1.093 local terms energy: -166.397748 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -20.549 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: 117 Temperature: 0.900000 Total energy: -926.368093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.368093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.968093 (E_RNA) where: Base-Base interactions energy: -527.898 where: short stacking energy: -244.234 Base-Backbone interact. energy: -0.197 local terms energy: -275.873732 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -76.510 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: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -913.413252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.413252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.813252 (E_RNA) where: Base-Base interactions energy: -535.297 where: short stacking energy: -236.472 Base-Backbone interact. energy: -1.133 local terms energy: -256.382746 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -74.808 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -878.762583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.762583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.962583 (E_RNA) where: Base-Base interactions energy: -504.920 where: short stacking energy: -214.789 Base-Backbone interact. energy: -0.317 local terms energy: -254.725545 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -71.037 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -789.519389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.519389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.119389 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -199.801 Base-Backbone interact. energy: -0.433 local terms energy: -231.476101 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -59.567 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -766.998047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.998047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.398047 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -186.056 Base-Backbone interact. energy: -0.620 local terms energy: -218.921061 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.692 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -710.463592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.463592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263592 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.099 local terms energy: -195.061006 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -740.948497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.948497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.148497 (E_RNA) where: Base-Base interactions energy: -408.588 where: short stacking energy: -179.213 Base-Backbone interact. energy: -0.368 local terms energy: -213.192471 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -625.918316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.918316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.518316 (E_RNA) where: Base-Base interactions energy: -342.041 where: short stacking energy: -127.303 Base-Backbone interact. energy: -1.974 local terms energy: -168.503621 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -19.440 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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -594.147133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.747133 (E_RNA) where: Base-Base interactions energy: -306.943 where: short stacking energy: -143.179 Base-Backbone interact. energy: -1.066 local terms energy: -181.738565 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -34.411 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: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -609.643418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.643418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.443418 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -125.023 Base-Backbone interact. energy: 0.290 local terms energy: -188.558281 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -29.724 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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -921.595109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.595109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.195109 (E_RNA) where: Base-Base interactions energy: -526.643 where: short stacking energy: -240.992 Base-Backbone interact. energy: -0.297 local terms energy: -272.255666 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -77.484 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -907.899589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.899589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.499589 (E_RNA) where: Base-Base interactions energy: -527.328 where: short stacking energy: -226.893 Base-Backbone interact. energy: -2.603 local terms energy: -255.567756 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -72.350 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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -889.626231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.626231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.026231 (E_RNA) where: Base-Base interactions energy: -530.434 where: short stacking energy: -231.846 Base-Backbone interact. energy: -1.223 local terms energy: -237.369186 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -72.664 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -789.757770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.757770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.357770 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -191.417 Base-Backbone interact. energy: -0.123 local terms energy: -225.104419 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -59.572 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -740.683674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.683674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.883674 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -179.814 Base-Backbone interact. energy: -0.251 local terms energy: -231.403687 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -55.051 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -706.445020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.445020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045020 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -152.061 Base-Backbone interact. energy: 0.437 local terms energy: -176.925967 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -32.565 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: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -727.288930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.288930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488930 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -180.785 Base-Backbone interact. energy: -1.243 local terms energy: -201.743422 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -625.929493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.929493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.729493 (E_RNA) where: Base-Base interactions energy: -346.734 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.663 local terms energy: -163.332734 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -22.921 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -677.078574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.078574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278574 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -150.239 Base-Backbone interact. energy: -1.338 local terms energy: -208.280251 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -44.341 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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -626.799700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.799700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399700 (E_RNA) where: Base-Base interactions energy: -345.682 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.849 local terms energy: -166.868110 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -22.938 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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -925.920154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.920154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.320154 (E_RNA) where: Base-Base interactions energy: -544.552 where: short stacking energy: -252.721 Base-Backbone interact. energy: 1.866 local terms energy: -262.634512 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -912.237895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.237895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.637895 (E_RNA) where: Base-Base interactions energy: -525.289 where: short stacking energy: -225.044 Base-Backbone interact. energy: -0.369 local terms energy: -265.980174 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -72.259 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -868.115633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.115633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.715633 (E_RNA) where: Base-Base interactions energy: -512.749 where: short stacking energy: -223.097 Base-Backbone interact. energy: -1.578 local terms energy: -231.388447 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -64.001 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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -807.791670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.791670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.391670 (E_RNA) where: Base-Base interactions energy: -461.956 where: short stacking energy: -203.797 Base-Backbone interact. energy: -0.193 local terms energy: -223.243219 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -65.658 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -744.556317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.556317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.956317 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -177.479 Base-Backbone interact. energy: 0.092 local terms energy: -209.260773 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -44.255 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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -714.149146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.149146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749146 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.559 local terms energy: -204.271225 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -37.833 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: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -707.412848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.412848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412848 (E_RNA) where: Base-Base interactions energy: -382.459 where: short stacking energy: -165.448 Base-Backbone interact. energy: -1.142 local terms energy: -206.811618 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -686.470525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.470525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270525 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -140.887 Base-Backbone interact. energy: 1.590 local terms energy: -194.822737 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -43.963 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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -621.468629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.468629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.068629 (E_RNA) where: Base-Base interactions energy: -340.656 where: short stacking energy: -145.646 Base-Backbone interact. energy: -1.709 local terms energy: -165.704246 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -22.934 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -586.633307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.433307 (E_RNA) where: Base-Base interactions energy: -304.489 where: short stacking energy: -138.429 Base-Backbone interact. energy: 3.877 local terms energy: -179.821580 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -25.835 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -939.967998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.967998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.567998 (E_RNA) where: Base-Base interactions energy: -547.416 where: short stacking energy: -252.544 Base-Backbone interact. energy: -0.354 local terms energy: -269.797621 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -76.717 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: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -902.564852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.564852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.164852 (E_RNA) where: Base-Base interactions energy: -525.898 where: short stacking energy: -213.729 Base-Backbone interact. energy: -2.609 local terms energy: -251.657315 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -67.521 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -904.904183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.904183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.504183 (E_RNA) where: Base-Base interactions energy: -539.346 where: short stacking energy: -234.882 Base-Backbone interact. energy: -2.379 local terms energy: -240.779136 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -72.864 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -846.599363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.599363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.199363 (E_RNA) where: Base-Base interactions energy: -467.067 where: short stacking energy: -221.474 Base-Backbone interact. energy: -0.740 local terms energy: -256.391960 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -67.571 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: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -784.692941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.692941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.092941 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -202.912 Base-Backbone interact. energy: 1.178 local terms energy: -224.473583 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -52.654 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -703.424505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.424505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224505 (E_RNA) where: Base-Base interactions energy: -395.449 where: short stacking energy: -159.318 Base-Backbone interact. energy: 3.111 local terms energy: -195.887024 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -728.769947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.769947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.969947 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.391 local terms energy: -192.103988 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -677.113705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.113705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.713705 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.020 local terms energy: -193.165499 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -45.191 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: 120 Temperature: 1.300000 Total energy: -619.502790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.502790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.902790 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -145.476 Base-Backbone interact. energy: 0.562 local terms energy: -146.575507 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -29.920 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -586.194830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.194830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.594830 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -116.044 Base-Backbone interact. energy: 2.480 local terms energy: -173.183402 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -26.385 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: 121 Temperature: 0.900000 Total energy: -927.275738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.275738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.675738 (E_RNA) where: Base-Base interactions energy: -533.200 where: short stacking energy: -245.442 Base-Backbone interact. energy: -0.189 local terms energy: -273.287048 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -77.276 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -910.024782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.024782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.624782 (E_RNA) where: Base-Base interactions energy: -540.095 where: short stacking energy: -238.517 Base-Backbone interact. energy: -0.677 local terms energy: -246.853347 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -74.301 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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -874.053416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.053416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.653416 (E_RNA) where: Base-Base interactions energy: -513.158 where: short stacking energy: -226.909 Base-Backbone interact. energy: -0.339 local terms energy: -238.157101 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -69.970 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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -855.792212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.792212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.192212 (E_RNA) where: Base-Base interactions energy: -494.359 where: short stacking energy: -210.913 Base-Backbone interact. energy: -1.509 local terms energy: -239.324208 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -62.568 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: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -757.799957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.799957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.799957 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -189.402 Base-Backbone interact. energy: -1.057 local terms energy: -207.132825 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -706.550782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.550782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.150782 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -149.163 Base-Backbone interact. energy: -1.254 local terms energy: -192.451169 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -28.460 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -731.248036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.248036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.448036 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -189.407 Base-Backbone interact. energy: 0.281 local terms energy: -211.872327 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -682.044922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.044922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.044922 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -162.398 Base-Backbone interact. energy: -1.138 local terms energy: -177.335456 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -33.507 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: 121 Temperature: 1.300000 Total energy: -640.592768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.592768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.192768 (E_RNA) where: Base-Base interactions energy: -334.014 where: short stacking energy: -136.308 Base-Backbone interact. energy: 0.327 local terms energy: -193.506129 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -38.349 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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -621.969349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.969349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.569349 (E_RNA) where: Base-Base interactions energy: -333.078 where: short stacking energy: -139.990 Base-Backbone interact. energy: 1.312 local terms energy: -167.803205 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -34.897 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -919.175385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.175385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.575385 (E_RNA) where: Base-Base interactions energy: -538.946 where: short stacking energy: -247.191 Base-Backbone interact. energy: -0.088 local terms energy: -259.540974 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -76.787 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -909.579274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.579274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.979274 (E_RNA) where: Base-Base interactions energy: -526.906 where: short stacking energy: -231.553 Base-Backbone interact. energy: -0.339 local terms energy: -261.734217 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -74.798 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -880.085779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.085779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.485779 (E_RNA) where: Base-Base interactions energy: -513.808 where: short stacking energy: -238.114 Base-Backbone interact. energy: -1.151 local terms energy: -244.526778 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -75.716 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -865.505194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.505194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.705194 (E_RNA) where: Base-Base interactions energy: -497.095 where: short stacking energy: -221.616 Base-Backbone interact. energy: 0.154 local terms energy: -249.763688 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -69.707 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -755.032987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.032987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.232987 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -190.105 Base-Backbone interact. energy: -0.858 local terms energy: -211.477193 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -50.157 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -719.621490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.621490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.821490 (E_RNA) where: Base-Base interactions energy: -397.724 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.355 local terms energy: -202.743019 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -750.171059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.171059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.771059 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -186.500 Base-Backbone interact. energy: -0.943 local terms energy: -213.754260 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -692.811005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.811005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.211005 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -148.239 Base-Backbone interact. energy: -1.304 local terms energy: -195.584648 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -41.819 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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -619.018306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.018306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.618306 (E_RNA) where: Base-Base interactions energy: -333.014 where: short stacking energy: -137.334 Base-Backbone interact. energy: -1.181 local terms energy: -171.422552 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -28.382 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -637.085286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.085286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.485286 (E_RNA) where: Base-Base interactions energy: -334.749 where: short stacking energy: -134.746 Base-Backbone interact. energy: -0.757 local terms energy: -180.979217 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -32.221 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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -935.955534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.955534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.555534 (E_RNA) where: Base-Base interactions energy: -538.977 where: short stacking energy: -251.277 Base-Backbone interact. energy: 0.232 local terms energy: -274.810890 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -80.598 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: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -897.662664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.662664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.062664 (E_RNA) where: Base-Base interactions energy: -525.823 where: short stacking energy: -231.757 Base-Backbone interact. energy: 1.661 local terms energy: -252.900331 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -72.967 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: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -884.493060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.493060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.893060 (E_RNA) where: Base-Base interactions energy: -502.546 where: short stacking energy: -240.557 Base-Backbone interact. energy: -0.114 local terms energy: -261.233030 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -78.153 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -818.794222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.794222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.194222 (E_RNA) where: Base-Base interactions energy: -466.848 where: short stacking energy: -209.646 Base-Backbone interact. energy: -0.453 local terms energy: -230.892283 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -63.708 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -761.212059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.212059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.612059 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -184.082 Base-Backbone interact. energy: 0.030 local terms energy: -217.375009 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -56.123 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -734.151134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.151134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.151134 (E_RNA) where: Base-Base interactions energy: -415.586 where: short stacking energy: -179.099 Base-Backbone interact. energy: 1.462 local terms energy: -203.027948 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -738.955348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.955348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.355348 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.210 local terms energy: -212.085456 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -646.021428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.021428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.621428 (E_RNA) where: Base-Base interactions energy: -323.498 where: short stacking energy: -132.034 Base-Backbone interact. energy: -2.285 local terms energy: -206.838751 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -36.332 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -648.544166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.544166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944166 (E_RNA) where: Base-Base interactions energy: -334.109 where: short stacking energy: -139.368 Base-Backbone interact. energy: 0.020 local terms energy: -193.854885 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -34.842 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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -601.147919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.147919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.547919 (E_RNA) where: Base-Base interactions energy: -301.260 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.361 local terms energy: -178.926251 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -951.964347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.964347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.564347 (E_RNA) where: Base-Base interactions energy: -556.225 where: short stacking energy: -248.756 Base-Backbone interact. energy: -0.807 local terms energy: -272.532320 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -80.426 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: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -912.112756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.112756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.712756 (E_RNA) where: Base-Base interactions energy: -540.818 where: short stacking energy: -228.531 Base-Backbone interact. energy: 3.512 local terms energy: -252.407151 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -68.285 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -864.219021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.219021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.619021 (E_RNA) where: Base-Base interactions energy: -494.898 where: short stacking energy: -231.227 Base-Backbone interact. energy: -0.882 local terms energy: -247.839123 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -75.118 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -824.147755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.147755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.747755 (E_RNA) where: Base-Base interactions energy: -469.168 where: short stacking energy: -201.562 Base-Backbone interact. energy: -1.222 local terms energy: -231.358180 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -68.942 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: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -772.956031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.956031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.556031 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -200.631 Base-Backbone interact. energy: -0.852 local terms energy: -217.549939 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -51.030 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -717.980816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.980816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580816 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -168.444 Base-Backbone interact. energy: 0.539 local terms energy: -177.072726 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -30.908 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -741.080686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.080686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.480686 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -182.917 Base-Backbone interact. energy: -0.446 local terms energy: -206.482022 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -609.582838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.582838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982838 (E_RNA) where: Base-Base interactions energy: -312.060 where: short stacking energy: -135.522 Base-Backbone interact. energy: -1.582 local terms energy: -184.340825 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -28.503 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: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -642.471842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.471842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.871842 (E_RNA) where: Base-Base interactions energy: -343.046 where: short stacking energy: -131.041 Base-Backbone interact. energy: -1.199 local terms energy: -177.627283 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -28.746 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: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -605.157747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.157747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.557747 (E_RNA) where: Base-Base interactions energy: -318.544 where: short stacking energy: -126.053 Base-Backbone interact. energy: 3.256 local terms energy: -169.269267 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -28.977 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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -937.892566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.892566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.292566 (E_RNA) where: Base-Base interactions energy: -555.667 where: short stacking energy: -233.431 Base-Backbone interact. energy: -0.688 local terms energy: -260.937788 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -74.928 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: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -913.285751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.285751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.885751 (E_RNA) where: Base-Base interactions energy: -528.356 where: short stacking energy: -223.943 Base-Backbone interact. energy: -1.380 local terms energy: -261.150334 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -71.460 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -857.137923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.137923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.137923 (E_RNA) where: Base-Base interactions energy: -495.033 where: short stacking energy: -225.784 Base-Backbone interact. energy: -0.036 local terms energy: -245.068199 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -73.741 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: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -800.839557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.839557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.039557 (E_RNA) where: Base-Base interactions energy: -450.117 where: short stacking energy: -189.429 Base-Backbone interact. energy: -0.704 local terms energy: -231.219404 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -55.514 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: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -808.970104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.970104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.570104 (E_RNA) where: Base-Base interactions energy: -462.644 where: short stacking energy: -195.358 Base-Backbone interact. energy: -0.217 local terms energy: -223.708588 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -69.910 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -732.192920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.192920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.992920 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -167.999 Base-Backbone interact. energy: -2.642 local terms energy: -187.608990 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -699.247997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.247997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647997 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.239 local terms energy: -198.409629 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -655.663229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.663229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.263229 (E_RNA) where: Base-Base interactions energy: -344.846 where: short stacking energy: -142.687 Base-Backbone interact. energy: -1.642 local terms energy: -186.774382 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -29.738 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: 125 Temperature: 1.300000 Total energy: -602.614660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.614660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.614660 (E_RNA) where: Base-Base interactions energy: -319.816 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.361 local terms energy: -174.437123 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -29.964 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -571.973754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.773754 (E_RNA) where: Base-Base interactions energy: -312.773 where: short stacking energy: -124.190 Base-Backbone interact. energy: 2.269 local terms energy: -155.270315 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -25.013 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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -925.360490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.360490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.760490 (E_RNA) where: Base-Base interactions energy: -551.679 where: short stacking energy: -241.885 Base-Backbone interact. energy: -1.081 local terms energy: -252.000488 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -68.065 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -927.111544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.111544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.911544 (E_RNA) where: Base-Base interactions energy: -558.246 where: short stacking energy: -242.752 Base-Backbone interact. energy: -0.221 local terms energy: -253.444582 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -73.178 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: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -891.325531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.325531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.725531 (E_RNA) where: Base-Base interactions energy: -523.702 where: short stacking energy: -221.335 Base-Backbone interact. energy: -0.703 local terms energy: -246.320321 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -68.887 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -779.755372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.755372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.355372 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -186.097 Base-Backbone interact. energy: -3.250 local terms energy: -217.942061 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -46.725 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: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -782.790427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.790427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.190427 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -180.833 Base-Backbone interact. energy: 0.539 local terms energy: -215.512525 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -42.667 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: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -730.464313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.464313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.464313 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -175.485 Base-Backbone interact. energy: -0.777 local terms energy: -191.889175 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -686.564912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.564912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164912 (E_RNA) where: Base-Base interactions energy: -362.174 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.480 local terms energy: -201.511160 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -663.873583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.873583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073583 (E_RNA) where: Base-Base interactions energy: -358.184 where: short stacking energy: -147.527 Base-Backbone interact. energy: 0.986 local terms energy: -187.876226 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -31.000 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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -608.346896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.346896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346896 (E_RNA) where: Base-Base interactions energy: -319.138 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.676 local terms energy: -180.532581 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -26.698 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: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -611.243987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.243987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.643987 (E_RNA) where: Base-Base interactions energy: -348.004 where: short stacking energy: -133.215 Base-Backbone interact. energy: 1.919 local terms energy: -153.558696 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -20.522 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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -943.761356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.761356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.361356 (E_RNA) where: Base-Base interactions energy: -539.794 where: short stacking energy: -247.674 Base-Backbone interact. energy: 1.195 local terms energy: -282.762438 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -78.493 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -904.517997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.517997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.117997 (E_RNA) where: Base-Base interactions energy: -523.845 where: short stacking energy: -234.262 Base-Backbone interact. energy: -1.538 local terms energy: -256.734734 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -77.854 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -889.740256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.740256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.940256 (E_RNA) where: Base-Base interactions energy: -530.040 where: short stacking energy: -226.090 Base-Backbone interact. energy: -0.222 local terms energy: -240.677742 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -68.238 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -775.111381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.111381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.511381 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -184.915 Base-Backbone interact. energy: -1.009 local terms energy: -213.792673 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -52.527 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -795.497451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.497451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.897451 (E_RNA) where: Base-Base interactions energy: -451.961 where: short stacking energy: -200.802 Base-Backbone interact. energy: -0.221 local terms energy: -222.715302 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -57.144 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -703.265174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.265174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065174 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -152.923 Base-Backbone interact. energy: -1.521 local terms energy: -202.722016 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -698.754266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.754266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954266 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.564 local terms energy: -206.050841 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -673.312346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.312346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712346 (E_RNA) where: Base-Base interactions energy: -357.897 where: short stacking energy: -138.823 Base-Backbone interact. energy: 0.078 local terms energy: -194.894134 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -35.459 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: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -624.101825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.101825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.901825 (E_RNA) where: Base-Base interactions energy: -339.769 where: short stacking energy: -146.085 Base-Backbone interact. energy: -1.006 local terms energy: -177.126711 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -30.358 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -566.075695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.075695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.475695 (E_RNA) where: Base-Base interactions energy: -311.850 where: short stacking energy: -121.233 Base-Backbone interact. energy: 0.682 local terms energy: -152.308185 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -926.671321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.671321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.071321 (E_RNA) where: Base-Base interactions energy: -554.195 where: short stacking energy: -226.974 Base-Backbone interact. energy: -1.081 local terms energy: -250.794644 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -68.476 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -918.067479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.067479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.467479 (E_RNA) where: Base-Base interactions energy: -532.369 where: short stacking energy: -239.929 Base-Backbone interact. energy: -0.516 local terms energy: -264.582218 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -74.209 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -878.959467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.959467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.559467 (E_RNA) where: Base-Base interactions energy: -517.432 where: short stacking energy: -211.537 Base-Backbone interact. energy: -0.224 local terms energy: -238.903410 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -64.099 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -790.600869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.600869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.000869 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -206.369 Base-Backbone interact. energy: -0.691 local terms energy: -226.289907 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -54.777 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -732.971210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.971210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.771210 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -173.619 Base-Backbone interact. energy: -2.888 local terms energy: -203.496776 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -727.317076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.317076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717076 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.634 local terms energy: -198.699390 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -41.004 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: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -714.476045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.476045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876045 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -162.165 Base-Backbone interact. energy: 0.134 local terms energy: -206.201384 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -703.284002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.284002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.284002 (E_RNA) where: Base-Base interactions energy: -388.789 where: short stacking energy: -172.969 Base-Backbone interact. energy: -1.164 local terms energy: -196.331459 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -41.161 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: 128 Temperature: 1.300000 Total energy: -565.900718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.900718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.100718 (E_RNA) where: Base-Base interactions energy: -305.756 where: short stacking energy: -127.649 Base-Backbone interact. energy: -1.833 local terms energy: -157.511268 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -19.288 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -581.586737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.786737 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -132.841 Base-Backbone interact. energy: 2.317 local terms energy: -166.514863 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -22.726 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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -933.383551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.383551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.783551 (E_RNA) where: Base-Base interactions energy: -555.227 where: short stacking energy: -232.380 Base-Backbone interact. energy: -0.928 local terms energy: -256.627636 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -72.153 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -912.951200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.951200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.151200 (E_RNA) where: Base-Base interactions energy: -531.529 where: short stacking energy: -238.217 Base-Backbone interact. energy: -0.796 local terms energy: -261.826517 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -73.111 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -890.153168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.153168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.753168 (E_RNA) where: Base-Base interactions energy: -516.245 where: short stacking energy: -239.006 Base-Backbone interact. energy: -0.803 local terms energy: -250.705590 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -74.095 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -811.489608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.489608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.089608 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -207.184 Base-Backbone interact. energy: -0.126 local terms energy: -246.482543 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -63.045 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -733.886415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.886415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.286415 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -170.743 Base-Backbone interact. energy: 0.373 local terms energy: -188.971949 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -39.307 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: 129 Temperature: 1.150000 Total energy: -732.624579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.624579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.024579 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -180.736 Base-Backbone interact. energy: 0.664 local terms energy: -211.272643 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -45.526 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -696.266100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.266100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.466100 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.335 local terms energy: -194.883272 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -712.650526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.650526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.850526 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -169.537 Base-Backbone interact. energy: -1.552 local terms energy: -185.745658 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -40.710 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: 129 Temperature: 1.300000 Total energy: -579.415745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615745 (E_RNA) where: Base-Base interactions energy: -307.877 where: short stacking energy: -129.750 Base-Backbone interact. energy: 5.177 local terms energy: -175.915635 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -23.862 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -601.407195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.207195 (E_RNA) where: Base-Base interactions energy: -331.200 where: short stacking energy: -118.354 Base-Backbone interact. energy: -0.355 local terms energy: -154.651861 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -19.313 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: 130 Temperature: 0.900000 Total energy: -932.787659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.787659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.387659 (E_RNA) where: Base-Base interactions energy: -546.859 where: short stacking energy: -237.111 Base-Backbone interact. energy: -0.174 local terms energy: -263.354342 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -75.300 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -911.657344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.657344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.257344 (E_RNA) where: Base-Base interactions energy: -523.009 where: short stacking energy: -237.587 Base-Backbone interact. energy: -1.116 local terms energy: -265.132435 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -69.854 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -903.576009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.576009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.176009 (E_RNA) where: Base-Base interactions energy: -531.024 where: short stacking energy: -219.713 Base-Backbone interact. energy: -1.951 local terms energy: -248.200409 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -69.084 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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -826.058207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.058207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.458207 (E_RNA) where: Base-Base interactions energy: -474.272 where: short stacking energy: -219.401 Base-Backbone interact. energy: -0.951 local terms energy: -230.235158 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -61.128 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: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -765.947314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.947314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.147314 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -184.458 Base-Backbone interact. energy: -0.061 local terms energy: -201.666642 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -48.447 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -755.183190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.183190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.783190 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -204.578 Base-Backbone interact. energy: -0.042 local terms energy: -206.151819 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -58.450 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: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -709.784736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.784736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184736 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.419 local terms energy: -209.142709 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -678.720839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120839 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.584 local terms energy: -195.343533 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -43.685 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: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -614.112647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.112647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.312647 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -120.265 Base-Backbone interact. energy: -1.667 local terms energy: -186.605989 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -34.168 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -590.547031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.547031 (E_RNA) where: Base-Base interactions energy: -317.832 where: short stacking energy: -120.514 Base-Backbone interact. energy: 0.375 local terms energy: -165.089854 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -23.887 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -920.972786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.972786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.372786 (E_RNA) where: Base-Base interactions energy: -538.750 where: short stacking energy: -250.663 Base-Backbone interact. energy: -0.496 local terms energy: -261.126484 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -74.746 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -909.808018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.808018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.408018 (E_RNA) where: Base-Base interactions energy: -528.308 where: short stacking energy: -228.052 Base-Backbone interact. energy: -1.509 local terms energy: -257.590714 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -66.926 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: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -874.934064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.934064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.334064 (E_RNA) where: Base-Base interactions energy: -518.595 where: short stacking energy: -224.417 Base-Backbone interact. energy: 0.890 local terms energy: -236.629412 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -766.767018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.767018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.567018 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -177.437 Base-Backbone interact. energy: -1.273 local terms energy: -222.905323 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -785.304131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.304131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.904131 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -201.761 Base-Backbone interact. energy: -0.886 local terms energy: -221.752527 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -65.479 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -740.332174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.332174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.932174 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -171.828 Base-Backbone interact. energy: -2.231 local terms energy: -208.060038 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -55.075 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -739.326340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.326340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.926340 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -167.947 Base-Backbone interact. energy: 0.615 local terms energy: -195.531159 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -46.348 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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -691.153964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.153964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.553964 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -159.012 Base-Backbone interact. energy: 0.060 local terms energy: -187.540958 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -35.488 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -602.841133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.241133 (E_RNA) where: Base-Base interactions energy: -329.864 where: short stacking energy: -130.962 Base-Backbone interact. energy: 3.129 local terms energy: -173.505278 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -29.803 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -571.850548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.650548 (E_RNA) where: Base-Base interactions energy: -290.737 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.953 local terms energy: -173.960786 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -30.127 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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -932.625040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.625040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.025040 (E_RNA) where: Base-Base interactions energy: -543.868 where: short stacking energy: -248.641 Base-Backbone interact. energy: -1.332 local terms energy: -266.825267 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -74.053 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: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -901.475499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.475499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.075499 (E_RNA) where: Base-Base interactions energy: -510.551 where: short stacking energy: -245.109 Base-Backbone interact. energy: -0.433 local terms energy: -268.091077 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -78.928 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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -898.976016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.976016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.576016 (E_RNA) where: Base-Base interactions energy: -520.772 where: short stacking energy: -219.062 Base-Backbone interact. energy: -1.659 local terms energy: -254.144577 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -73.463 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -775.408661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.408661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.008661 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -179.969 Base-Backbone interact. energy: 1.264 local terms energy: -215.337877 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -44.142 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: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -768.740818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.740818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.340818 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.990 local terms energy: -216.255133 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -44.651 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -749.374721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.374721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.174721 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -182.251 Base-Backbone interact. energy: -1.823 local terms energy: -205.069757 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -712.919154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.919154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319154 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -157.340 Base-Backbone interact. energy: -1.725 local terms energy: -193.244340 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -664.225112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.225112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.425112 (E_RNA) where: Base-Base interactions energy: -351.148 where: short stacking energy: -133.453 Base-Backbone interact. energy: -1.614 local terms energy: -192.662728 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -27.231 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: 132 Temperature: 1.300000 Total energy: -573.013876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.013876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.813876 (E_RNA) where: Base-Base interactions energy: -305.793 where: short stacking energy: -133.234 Base-Backbone interact. energy: -2.245 local terms energy: -158.775629 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.608 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: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -566.356254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.156254 (E_RNA) where: Base-Base interactions energy: -302.061 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.713 local terms energy: -157.382027 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -14.729 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: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -928.675520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.675520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.275520 (E_RNA) where: Base-Base interactions energy: -536.355 where: short stacking energy: -223.452 Base-Backbone interact. energy: -2.117 local terms energy: -267.803897 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -70.707 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -922.980156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.980156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.580156 (E_RNA) where: Base-Base interactions energy: -541.477 where: short stacking energy: -213.611 Base-Backbone interact. energy: -0.831 local terms energy: -258.271845 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -67.258 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -901.710849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.710849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.910849 (E_RNA) where: Base-Base interactions energy: -529.456 where: short stacking energy: -229.310 Base-Backbone interact. energy: -1.340 local terms energy: -252.115043 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -74.353 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -805.759201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.759201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.159201 (E_RNA) where: Base-Base interactions energy: -462.118 where: short stacking energy: -198.309 Base-Backbone interact. energy: -0.841 local terms energy: -222.200546 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -54.441 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: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -765.528664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.528664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.128664 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -184.625 Base-Backbone interact. energy: -0.089 local terms energy: -199.091283 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -44.785 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: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -753.222896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.222896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.622896 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -186.140 Base-Backbone interact. energy: -1.119 local terms energy: -211.173139 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.977 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -712.976431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.976431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176431 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -160.144 Base-Backbone interact. energy: -1.711 local terms energy: -184.527601 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -663.081060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.081060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.481060 (E_RNA) where: Base-Base interactions energy: -357.970 where: short stacking energy: -152.867 Base-Backbone interact. energy: 2.374 local terms energy: -195.885150 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -34.542 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: 133 Temperature: 1.300000 Total energy: -594.769730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.769730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.969730 (E_RNA) where: Base-Base interactions energy: -332.532 where: short stacking energy: -151.277 Base-Backbone interact. energy: -1.720 local terms energy: -159.717904 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -30.540 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -546.058871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.058871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.258871 (E_RNA) where: Base-Base interactions energy: -295.445 where: short stacking energy: -115.348 Base-Backbone interact. energy: 3.215 local terms energy: -153.028355 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -19.639 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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -924.766717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.766717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.766717 (E_RNA) where: Base-Base interactions energy: -549.342 where: short stacking energy: -238.707 Base-Backbone interact. energy: 1.959 local terms energy: -260.383123 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -69.571 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: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -900.570410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.570410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.970410 (E_RNA) where: Base-Base interactions energy: -523.904 where: short stacking energy: -235.386 Base-Backbone interact. energy: -0.263 local terms energy: -255.803628 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -70.066 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -910.294217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.294217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.694217 (E_RNA) where: Base-Base interactions energy: -538.257 where: short stacking energy: -245.309 Base-Backbone interact. energy: -0.198 local terms energy: -251.239091 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -790.901825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.901825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.101825 (E_RNA) where: Base-Base interactions energy: -460.207 where: short stacking energy: -186.271 Base-Backbone interact. energy: -2.003 local terms energy: -209.892007 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -44.533 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -750.733236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.733236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.933236 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -177.183 Base-Backbone interact. energy: 0.137 local terms energy: -217.111065 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -45.435 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: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -728.951924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.951924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.551924 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.047 local terms energy: -194.591478 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -43.273 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -697.340316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.340316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940316 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -154.046 Base-Backbone interact. energy: 1.318 local terms energy: -188.586966 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -675.201057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.201057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.601057 (E_RNA) where: Base-Base interactions energy: -356.060 where: short stacking energy: -138.962 Base-Backbone interact. energy: -1.721 local terms energy: -196.820004 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -33.131 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: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -608.210251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.210251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.410251 (E_RNA) where: Base-Base interactions energy: -320.833 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.064 local terms energy: -195.513763 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -33.147 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: 134 Temperature: 1.350000 Total energy: -573.595923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.595923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.195923 (E_RNA) where: Base-Base interactions energy: -289.185 where: short stacking energy: -125.842 Base-Backbone interact. energy: 0.167 local terms energy: -180.178186 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -32.442 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: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -930.776837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.776837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.176837 (E_RNA) where: Base-Base interactions energy: -544.469 where: short stacking energy: -232.331 Base-Backbone interact. energy: -1.082 local terms energy: -264.625613 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -68.336 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -901.025852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.025852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.625852 (E_RNA) where: Base-Base interactions energy: -512.644 where: short stacking energy: -235.229 Base-Backbone interact. energy: -0.298 local terms energy: -265.683838 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -75.890 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -853.591161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.591161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.391161 (E_RNA) where: Base-Base interactions energy: -506.538 where: short stacking energy: -207.664 Base-Backbone interact. energy: -0.094 local terms energy: -231.759742 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -65.451 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: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -776.577250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.577250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.977250 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -186.986 Base-Backbone interact. energy: -0.999 local terms energy: -230.567547 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -63.414 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -728.563350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.563350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.563350 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.915 local terms energy: -186.822576 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -726.121996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.121996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321996 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.183 local terms energy: -216.820470 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -695.446818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.446818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.646818 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -168.205 Base-Backbone interact. energy: 0.520 local terms energy: -197.334544 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -651.607734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.607734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.207734 (E_RNA) where: Base-Base interactions energy: -328.174 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.641 local terms energy: -200.392577 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -31.176 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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -575.505003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705003 (E_RNA) where: Base-Base interactions energy: -320.744 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.415 local terms energy: -162.546593 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -24.684 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: 135 Temperature: 1.350000 Total energy: -556.485254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.485254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.485254 (E_RNA) where: Base-Base interactions energy: -296.388 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.870 local terms energy: -151.227948 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -11.394 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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -948.062744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.062744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.662744 (E_RNA) where: Base-Base interactions energy: -549.010 where: short stacking energy: -242.051 Base-Backbone interact. energy: -0.033 local terms energy: -276.619575 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -75.577 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: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -914.647058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.647058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.247058 (E_RNA) where: Base-Base interactions energy: -523.316 where: short stacking energy: -237.926 Base-Backbone interact. energy: -0.638 local terms energy: -268.292544 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -75.631 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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -882.938953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.938953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.338953 (E_RNA) where: Base-Base interactions energy: -522.638 where: short stacking energy: -212.316 Base-Backbone interact. energy: 0.274 local terms energy: -239.975497 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -795.160777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.160777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.760777 (E_RNA) where: Base-Base interactions energy: -443.946 where: short stacking energy: -199.101 Base-Backbone interact. energy: -1.646 local terms energy: -227.168437 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -59.036 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -730.781946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.781946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.181946 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -146.079 Base-Backbone interact. energy: -2.189 local terms energy: -219.276949 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -37.093 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -743.840424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.840424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.440424 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.813 local terms energy: -204.225897 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -37.572 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -694.727753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.727753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.127753 (E_RNA) where: Base-Base interactions energy: -372.059 where: short stacking energy: -141.871 Base-Backbone interact. energy: 2.105 local terms energy: -204.173493 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -689.204230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.204230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804230 (E_RNA) where: Base-Base interactions energy: -377.394 where: short stacking energy: -150.892 Base-Backbone interact. energy: -1.726 local terms energy: -187.684217 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -40.017 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: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -591.077182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.477182 (E_RNA) where: Base-Base interactions energy: -303.711 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.908 local terms energy: -183.857439 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -27.753 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: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -556.449981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.449981 (E_RNA) where: Base-Base interactions energy: -298.686 where: short stacking energy: -124.893 Base-Backbone interact. energy: -1.197 local terms energy: -157.567181 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -18.084 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: 137 Temperature: 0.900000 Total energy: -940.510809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.510809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.110809 (E_RNA) where: Base-Base interactions energy: -532.438 where: short stacking energy: -249.502 Base-Backbone interact. energy: -0.211 local terms energy: -285.461787 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -85.355 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -904.340174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.340174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.740174 (E_RNA) where: Base-Base interactions energy: -530.926 where: short stacking energy: -241.895 Base-Backbone interact. energy: -0.368 local terms energy: -252.446416 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -76.199 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: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -911.896701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.896701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.496701 (E_RNA) where: Base-Base interactions energy: -540.909 where: short stacking energy: -228.516 Base-Backbone interact. energy: -0.686 local terms energy: -247.901571 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -73.756 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -798.482231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.482231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.882231 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -202.644 Base-Backbone interact. energy: -0.573 local terms energy: -240.149120 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -62.269 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: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -743.457503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.457503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.657503 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -161.485 Base-Backbone interact. energy: 2.494 local terms energy: -205.294643 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -40.040 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -734.937619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.937619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.737619 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -171.889 Base-Backbone interact. energy: 0.689 local terms energy: -207.053087 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -709.409738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.409738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.609738 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -167.998 Base-Backbone interact. energy: 0.065 local terms energy: -197.255667 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -677.881923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.881923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481923 (E_RNA) where: Base-Base interactions energy: -379.041 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.698 local terms energy: -175.742842 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -35.705 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: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -656.085217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.085217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.485217 (E_RNA) where: Base-Base interactions energy: -363.269 where: short stacking energy: -158.402 Base-Backbone interact. energy: -1.176 local terms energy: -189.040276 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -39.754 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: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -599.834357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.834357 (E_RNA) where: Base-Base interactions energy: -310.656 where: short stacking energy: -129.183 Base-Backbone interact. energy: 0.542 local terms energy: -181.720144 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -34.610 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -931.551633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.551633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.151633 (E_RNA) where: Base-Base interactions energy: -525.820 where: short stacking energy: -248.835 Base-Backbone interact. energy: -0.313 local terms energy: -283.018494 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -84.365 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: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -904.777516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.777516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.177516 (E_RNA) where: Base-Base interactions energy: -525.421 where: short stacking energy: -227.379 Base-Backbone interact. energy: -1.868 local terms energy: -256.889141 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -71.921 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -898.512236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.512236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.112236 (E_RNA) where: Base-Base interactions energy: -524.938 where: short stacking energy: -228.615 Base-Backbone interact. energy: -0.141 local terms energy: -251.032835 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -71.677 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: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -830.775126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.775126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.175126 (E_RNA) where: Base-Base interactions energy: -481.815 where: short stacking energy: -216.606 Base-Backbone interact. energy: 0.126 local terms energy: -228.486102 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -59.840 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: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -763.481854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.481854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.681854 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -170.404 Base-Backbone interact. energy: 0.898 local terms energy: -216.877628 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -35.245 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -717.232293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.232293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432293 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.670 local terms energy: -202.131183 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -694.095972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.095972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.095972 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.357 local terms energy: -209.438670 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -45.270 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -682.011536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.011536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.811536 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.468 local terms energy: -188.454866 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -45.094 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: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -605.053218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.453218 (E_RNA) where: Base-Base interactions energy: -315.673 where: short stacking energy: -138.296 Base-Backbone interact. energy: 3.578 local terms energy: -190.357971 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -32.668 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -645.409468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.409468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.409468 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -151.985 Base-Backbone interact. energy: -1.488 local terms energy: -171.683299 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -40.789 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -918.317523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.317523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.917523 (E_RNA) where: Base-Base interactions energy: -523.982 where: short stacking energy: -250.595 Base-Backbone interact. energy: -0.452 local terms energy: -271.483067 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -80.433 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -927.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.299994 (E_RNA) where: Base-Base interactions energy: -539.709 where: short stacking energy: -238.669 Base-Backbone interact. energy: -1.436 local terms energy: -264.155505 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -75.399 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -901.746611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.946611 (E_RNA) where: Base-Base interactions energy: -531.746 where: short stacking energy: -250.206 Base-Backbone interact. energy: -0.903 local terms energy: -250.298033 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -847.425269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.425269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.025269 (E_RNA) where: Base-Base interactions energy: -485.043 where: short stacking energy: -223.985 Base-Backbone interact. energy: 0.083 local terms energy: -240.065799 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -773.228304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.228304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.628304 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -184.130 Base-Backbone interact. energy: -2.549 local terms energy: -210.076326 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -46.180 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -732.221957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.221957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.621957 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -184.637 Base-Backbone interact. energy: 0.095 local terms energy: -193.873436 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -44.924 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -691.210041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.210041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.410041 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.606 local terms energy: -212.659090 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -665.048535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.048535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.248535 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.935 local terms energy: -186.432919 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -44.789 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: 139 Temperature: 1.300000 Total energy: -607.737738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.737738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.737738 (E_RNA) where: Base-Base interactions energy: -321.401 where: short stacking energy: -143.835 Base-Backbone interact. energy: 2.716 local terms energy: -181.052683 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -32.877 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -573.884913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.884913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.084913 (E_RNA) where: Base-Base interactions energy: -308.487 where: short stacking energy: -131.104 Base-Backbone interact. energy: -0.002 local terms energy: -155.595624 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -23.874 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: 140 Temperature: 0.900000 Total energy: -937.873390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.873390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.473390 (E_RNA) where: Base-Base interactions energy: -549.153 where: short stacking energy: -233.092 Base-Backbone interact. energy: -0.235 local terms energy: -266.086149 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -75.337 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -909.173673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.173673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.573673 (E_RNA) where: Base-Base interactions energy: -524.833 where: short stacking energy: -233.994 Base-Backbone interact. energy: -0.674 local terms energy: -263.066546 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -75.830 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: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -880.967059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.967059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.567059 (E_RNA) where: Base-Base interactions energy: -513.333 where: short stacking energy: -229.550 Base-Backbone interact. energy: -0.903 local terms energy: -244.331136 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -71.586 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -822.108535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.108535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.308535 (E_RNA) where: Base-Base interactions energy: -467.515 where: short stacking energy: -204.059 Base-Backbone interact. energy: -0.522 local terms energy: -235.270770 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -59.959 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -783.329050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.329050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.929050 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -197.575 Base-Backbone interact. energy: -0.643 local terms energy: -219.090948 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -60.557 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -705.948605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.948605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148605 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -146.872 Base-Backbone interact. energy: -2.379 local terms energy: -191.650146 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -677.962245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.962245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.562245 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.917 local terms energy: -171.975074 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -39.261 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -676.608770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.608770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808770 (E_RNA) where: Base-Base interactions energy: -360.106 where: short stacking energy: -150.258 Base-Backbone interact. energy: 0.026 local terms energy: -197.729233 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -41.361 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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -584.090517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.690517 (E_RNA) where: Base-Base interactions energy: -290.390 where: short stacking energy: -118.650 Base-Backbone interact. energy: -1.356 local terms energy: -187.944339 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -29.731 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -597.369279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.369279 (E_RNA) where: Base-Base interactions energy: -308.017 where: short stacking energy: -134.016 Base-Backbone interact. energy: 1.329 local terms energy: -182.680486 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -35.583 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: 141 Temperature: 0.900000 Total energy: -948.607823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.607823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.207823 (E_RNA) where: Base-Base interactions energy: -565.311 where: short stacking energy: -241.627 Base-Backbone interact. energy: -0.091 local terms energy: -260.805927 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -81.117 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -913.060299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.060299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.660299 (E_RNA) where: Base-Base interactions energy: -533.414 where: short stacking energy: -225.195 Base-Backbone interact. energy: -0.205 local terms energy: -257.041646 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -70.748 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -888.367132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.367132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.967132 (E_RNA) where: Base-Base interactions energy: -509.720 where: short stacking energy: -226.590 Base-Backbone interact. energy: -0.253 local terms energy: -255.993200 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -72.728 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -810.691158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.691158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.091158 (E_RNA) where: Base-Base interactions energy: -448.935 where: short stacking energy: -207.963 Base-Backbone interact. energy: -0.291 local terms energy: -240.865318 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -63.029 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -811.331435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.331435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.731435 (E_RNA) where: Base-Base interactions energy: -457.796 where: short stacking energy: -187.363 Base-Backbone interact. energy: -0.375 local terms energy: -232.560596 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -56.734 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: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -725.725952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.725952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325952 (E_RNA) where: Base-Base interactions energy: -409.287 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.291 local terms energy: -193.747793 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -34.963 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -682.906000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.906000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306000 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.191 local terms energy: -195.544876 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -649.524191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.524191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.924191 (E_RNA) where: Base-Base interactions energy: -353.121 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.235 local terms energy: -175.568095 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -29.789 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: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -624.913108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.913108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713108 (E_RNA) where: Base-Base interactions energy: -320.395 where: short stacking energy: -142.875 Base-Backbone interact. energy: -1.122 local terms energy: -197.196406 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -35.713 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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -554.326212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.126212 (E_RNA) where: Base-Base interactions energy: -286.552 where: short stacking energy: -104.456 Base-Backbone interact. energy: 2.446 local terms energy: -164.020137 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -21.561 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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -943.365360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.365360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.765360 (E_RNA) where: Base-Base interactions energy: -559.593 where: short stacking energy: -240.533 Base-Backbone interact. energy: -0.922 local terms energy: -262.250864 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -74.872 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -910.880759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.880759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.480759 (E_RNA) where: Base-Base interactions energy: -518.453 where: short stacking energy: -244.285 Base-Backbone interact. energy: -0.041 local terms energy: -269.987183 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -77.312 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -882.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.575948 (E_RNA) where: Base-Base interactions energy: -496.874 where: short stacking energy: -215.088 Base-Backbone interact. energy: -0.243 local terms energy: -263.459509 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -71.859 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -801.441908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.441908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.041908 (E_RNA) where: Base-Base interactions energy: -444.943 where: short stacking energy: -195.612 Base-Backbone interact. energy: -1.377 local terms energy: -232.722242 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -65.011 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -831.983968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.983968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.383968 (E_RNA) where: Base-Base interactions energy: -476.322 where: short stacking energy: -226.597 Base-Backbone interact. energy: -2.172 local terms energy: -232.889497 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -67.469 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -699.146542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.146542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.746542 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -164.291 Base-Backbone interact. energy: 3.974 local terms energy: -185.535691 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -684.174808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.174808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.774808 (E_RNA) where: Base-Base interactions energy: -362.978 where: short stacking energy: -132.388 Base-Backbone interact. energy: -1.763 local terms energy: -197.033624 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -40.016 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: 142 Temperature: 1.250000 Total energy: -650.745863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.745863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.145863 (E_RNA) where: Base-Base interactions energy: -369.992 where: short stacking energy: -149.806 Base-Backbone interact. energy: -1.538 local terms energy: -158.615767 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -26.267 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: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -647.089547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.089547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089547 (E_RNA) where: Base-Base interactions energy: -362.892 where: short stacking energy: -123.058 Base-Backbone interact. energy: 0.580 local terms energy: -176.777905 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -24.917 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -559.948846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.948846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.948846 (E_RNA) where: Base-Base interactions energy: -297.567 where: short stacking energy: -108.420 Base-Backbone interact. energy: 4.812 local terms energy: -159.193127 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -13.228 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: 143 Temperature: 0.900000 Total energy: -947.022381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.022381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.622381 (E_RNA) where: Base-Base interactions energy: -556.432 where: short stacking energy: -239.237 Base-Backbone interact. energy: -0.137 local terms energy: -268.052494 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -72.826 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -917.008634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.008634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.608634 (E_RNA) where: Base-Base interactions energy: -532.645 where: short stacking energy: -246.356 Base-Backbone interact. energy: -0.073 local terms energy: -261.889886 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -77.433 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -896.377401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.377401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.777401 (E_RNA) where: Base-Base interactions energy: -521.273 where: short stacking energy: -226.698 Base-Backbone interact. energy: -0.160 local terms energy: -254.343626 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -804.405509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.405509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.005509 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -206.808 Base-Backbone interact. energy: -1.105 local terms energy: -247.273616 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -57.025 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -825.484758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.484758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.884758 (E_RNA) where: Base-Base interactions energy: -473.516 where: short stacking energy: -204.242 Base-Backbone interact. energy: 2.239 local terms energy: -233.607511 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -59.432 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -699.091039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.091039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691039 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.259 local terms energy: -206.382710 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -41.809 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -690.368398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.368398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768398 (E_RNA) where: Base-Base interactions energy: -390.685 where: short stacking energy: -166.095 Base-Backbone interact. energy: -1.113 local terms energy: -177.970101 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -673.688268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.688268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.488268 (E_RNA) where: Base-Base interactions energy: -378.513 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.612 local terms energy: -179.362705 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -35.011 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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -633.853065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.853065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853065 (E_RNA) where: Base-Base interactions energy: -359.619 where: short stacking energy: -131.964 Base-Backbone interact. energy: 2.658 local terms energy: -177.892273 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -32.574 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: 143 Temperature: 1.350000 Total energy: -574.111558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.111558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111558 (E_RNA) where: Base-Base interactions energy: -304.859 where: short stacking energy: -122.872 Base-Backbone interact. energy: 0.614 local terms energy: -170.866934 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -19.520 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: 144 Temperature: 0.900000 Total energy: -936.395194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.395194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.795194 (E_RNA) where: Base-Base interactions energy: -568.737 where: short stacking energy: -229.300 Base-Backbone interact. energy: -0.844 local terms energy: -246.214421 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -73.397 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: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -920.200167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.200167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.800167 (E_RNA) where: Base-Base interactions energy: -540.878 where: short stacking energy: -234.261 Base-Backbone interact. energy: -0.429 local terms energy: -256.493601 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -70.530 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -899.546441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.546441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.946441 (E_RNA) where: Base-Base interactions energy: -520.251 where: short stacking energy: -235.594 Base-Backbone interact. energy: -1.129 local terms energy: -257.566728 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -76.498 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -809.375089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.375089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.775089 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -210.145 Base-Backbone interact. energy: -0.248 local terms energy: -251.665664 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -68.026 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -824.629645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.629645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.229645 (E_RNA) where: Base-Base interactions energy: -468.950 where: short stacking energy: -208.774 Base-Backbone interact. energy: 1.724 local terms energy: -235.003948 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -63.349 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -699.284927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.284927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.684927 (E_RNA) where: Base-Base interactions energy: -371.630 where: short stacking energy: -154.804 Base-Backbone interact. energy: -1.262 local terms energy: -205.792216 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -45.384 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -705.477458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.477458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277458 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -161.884 Base-Backbone interact. energy: -1.353 local terms energy: -211.528336 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -39.993 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: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -655.644270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.644270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644270 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -145.427 Base-Backbone interact. energy: 2.332 local terms energy: -177.891260 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -34.724 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: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -607.422782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.422782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.022782 (E_RNA) where: Base-Base interactions energy: -345.655 where: short stacking energy: -127.379 Base-Backbone interact. energy: 0.405 local terms energy: -148.773151 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -28.681 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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -609.544082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.344082 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -151.934 Base-Backbone interact. energy: 0.295 local terms energy: -153.059243 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -26.155 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -941.635684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.635684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.035684 (E_RNA) where: Base-Base interactions energy: -562.483 where: short stacking energy: -241.175 Base-Backbone interact. energy: -0.126 local terms energy: -258.426729 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -76.875 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: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -924.773730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.773730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.173730 (E_RNA) where: Base-Base interactions energy: -534.978 where: short stacking energy: -239.657 Base-Backbone interact. energy: -0.372 local terms energy: -268.823800 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -80.822 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: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -882.231683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.231683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.631683 (E_RNA) where: Base-Base interactions energy: -504.293 where: short stacking energy: -208.624 Base-Backbone interact. energy: -0.700 local terms energy: -256.638819 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -69.525 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -809.453252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.453252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.053252 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -202.024 Base-Backbone interact. energy: -1.031 local terms energy: -243.697055 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -62.545 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: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -821.421464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.421464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.421464 (E_RNA) where: Base-Base interactions energy: -486.203 where: short stacking energy: -205.719 Base-Backbone interact. energy: 2.121 local terms energy: -220.339507 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -746.605943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.605943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.205943 (E_RNA) where: Base-Base interactions energy: -412.033 where: short stacking energy: -173.443 Base-Backbone interact. energy: 0.616 local terms energy: -212.788371 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -45.025 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: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -691.908485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.908485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308485 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.009 local terms energy: -194.851336 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -605.976676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.976676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.176676 (E_RNA) where: Base-Base interactions energy: -314.742 where: short stacking energy: -137.075 Base-Backbone interact. energy: -2.033 local terms energy: -179.402086 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -35.197 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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -643.654457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.654457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.254457 (E_RNA) where: Base-Base interactions energy: -348.837 where: short stacking energy: -152.195 Base-Backbone interact. energy: 0.655 local terms energy: -173.072472 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -32.584 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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -580.539729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.939729 (E_RNA) where: Base-Base interactions energy: -314.207 where: short stacking energy: -118.756 Base-Backbone interact. energy: -2.453 local terms energy: -161.280219 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -935.803614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.803614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.403614 (E_RNA) where: Base-Base interactions energy: -561.759 where: short stacking energy: -247.577 Base-Backbone interact. energy: 0.588 local terms energy: -252.233138 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -75.006 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -919.282876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.282876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.882876 (E_RNA) where: Base-Base interactions energy: -537.401 where: short stacking energy: -225.996 Base-Backbone interact. energy: -0.236 local terms energy: -259.246553 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -67.239 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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -886.198525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.198525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.798525 (E_RNA) where: Base-Base interactions energy: -512.119 where: short stacking energy: -210.147 Base-Backbone interact. energy: -0.441 local terms energy: -251.238327 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -62.375 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -818.344291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.344291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.744291 (E_RNA) where: Base-Base interactions energy: -467.715 where: short stacking energy: -211.635 Base-Backbone interact. energy: -0.211 local terms energy: -229.818149 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -59.006 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -840.309035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.309035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.509035 (E_RNA) where: Base-Base interactions energy: -479.789 where: short stacking energy: -213.145 Base-Backbone interact. energy: 1.079 local terms energy: -242.799189 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -64.709 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -752.269768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.269768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.869768 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -182.948 Base-Backbone interact. energy: -0.612 local terms energy: -217.768222 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -49.579 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: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -714.638297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.638297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038297 (E_RNA) where: Base-Base interactions energy: -390.621 where: short stacking energy: -173.052 Base-Backbone interact. energy: -1.219 local terms energy: -202.197835 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -626.011579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.011579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.611579 (E_RNA) where: Base-Base interactions energy: -333.209 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.105 local terms energy: -179.298156 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -28.493 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: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -638.298976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.298976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.098976 (E_RNA) where: Base-Base interactions energy: -356.823 where: short stacking energy: -152.718 Base-Backbone interact. energy: 2.938 local terms energy: -169.213809 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -29.859 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: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -545.584419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.984419 (E_RNA) where: Base-Base interactions energy: -295.770 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.952 local terms energy: -146.262335 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -943.845815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.845815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.445815 (E_RNA) where: Base-Base interactions energy: -555.714 where: short stacking energy: -240.236 Base-Backbone interact. energy: 0.518 local terms energy: -266.250059 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -76.732 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -909.132625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.132625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.532625 (E_RNA) where: Base-Base interactions energy: -525.842 where: short stacking energy: -234.525 Base-Backbone interact. energy: -0.627 local terms energy: -262.064494 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -72.043 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: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -880.291780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.291780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.691780 (E_RNA) where: Base-Base interactions energy: -518.285 where: short stacking energy: -225.757 Base-Backbone interact. energy: 0.081 local terms energy: -241.488417 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -845.831327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.831327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.231327 (E_RNA) where: Base-Base interactions energy: -479.461 where: short stacking energy: -214.030 Base-Backbone interact. energy: 0.464 local terms energy: -246.234483 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -69.517 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: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -810.641183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.641183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.841183 (E_RNA) where: Base-Base interactions energy: -450.997 where: short stacking energy: -197.965 Base-Backbone interact. energy: 0.029 local terms energy: -240.872780 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -54.690 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -760.334081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.334081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.734081 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -168.892 Base-Backbone interact. energy: 0.287 local terms energy: -224.920690 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -49.694 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -734.267373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.267373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.467373 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -173.079 Base-Backbone interact. energy: 2.135 local terms energy: -201.769019 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -646.361637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.361637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.161637 (E_RNA) where: Base-Base interactions energy: -358.023 where: short stacking energy: -133.817 Base-Backbone interact. energy: 0.616 local terms energy: -173.754422 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -34.250 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: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -669.716354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.716354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.716354 (E_RNA) where: Base-Base interactions energy: -359.437 where: short stacking energy: -159.832 Base-Backbone interact. energy: -1.337 local terms energy: -191.942208 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -38.089 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -578.760288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.760288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.160288 (E_RNA) where: Base-Base interactions energy: -323.366 where: short stacking energy: -125.660 Base-Backbone interact. energy: 4.739 local terms energy: -148.532905 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -28.266 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -940.930721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.930721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.330721 (E_RNA) where: Base-Base interactions energy: -561.826 where: short stacking energy: -237.085 Base-Backbone interact. energy: -0.411 local terms energy: -258.094162 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -75.713 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -922.313953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.313953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.513953 (E_RNA) where: Base-Base interactions energy: -545.689 where: short stacking energy: -226.837 Base-Backbone interact. energy: -2.261 local terms energy: -255.563302 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -69.944 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: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -872.439442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.439442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.839442 (E_RNA) where: Base-Base interactions energy: -509.975 where: short stacking energy: -223.914 Base-Backbone interact. energy: -0.471 local terms energy: -241.393936 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -73.587 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -846.613291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.613291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.213291 (E_RNA) where: Base-Base interactions energy: -484.533 where: short stacking energy: -204.995 Base-Backbone interact. energy: -0.045 local terms energy: -239.635230 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -68.257 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -784.632636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.632636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.632636 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -189.103 Base-Backbone interact. energy: -0.216 local terms energy: -241.400723 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -61.678 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -770.628151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.628151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.028151 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -191.748 Base-Backbone interact. energy: -0.838 local terms energy: -216.871796 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -53.153 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -685.075801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.075801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875801 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -164.331 Base-Backbone interact. energy: 0.669 local terms energy: -194.121567 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.587 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -645.297915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.297915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.897915 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -148.089 Base-Backbone interact. energy: -1.364 local terms energy: -177.751417 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -34.454 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: 148 Temperature: 1.300000 Total energy: -573.591906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.191906 (E_RNA) where: Base-Base interactions energy: -318.162 where: short stacking energy: -126.852 Base-Backbone interact. energy: 0.502 local terms energy: -151.531997 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -20.096 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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -617.877429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.877429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.477429 (E_RNA) where: Base-Base interactions energy: -332.566 where: short stacking energy: -121.252 Base-Backbone interact. energy: 5.006 local terms energy: -176.917188 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -936.880975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.880975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.280975 (E_RNA) where: Base-Base interactions energy: -566.329 where: short stacking energy: -245.260 Base-Backbone interact. energy: -0.802 local terms energy: -249.149918 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -71.030 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -929.667589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.667589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.267589 (E_RNA) where: Base-Base interactions energy: -530.684 where: short stacking energy: -229.584 Base-Backbone interact. energy: 2.122 local terms energy: -278.705242 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -77.529 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -868.240990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.240990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.240990 (E_RNA) where: Base-Base interactions energy: -496.681 where: short stacking energy: -227.244 Base-Backbone interact. energy: 0.241 local terms energy: -254.800917 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -66.069 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -821.935158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.935158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.335158 (E_RNA) where: Base-Base interactions energy: -457.963 where: short stacking energy: -217.894 Base-Backbone interact. energy: -1.120 local terms energy: -242.251652 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -63.089 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: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -832.796527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.796527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.196527 (E_RNA) where: Base-Base interactions energy: -477.278 where: short stacking energy: -222.573 Base-Backbone interact. energy: -0.353 local terms energy: -234.565430 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -63.947 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -717.774670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.774670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174670 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -175.139 Base-Backbone interact. energy: 0.269 local terms energy: -213.900170 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -51.975 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -674.888524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.888524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088524 (E_RNA) where: Base-Base interactions energy: -362.747 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.991 local terms energy: -192.350477 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -682.308775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.308775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508775 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -149.974 Base-Backbone interact. energy: -1.659 local terms energy: -194.585347 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -46.266 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: 149 Temperature: 1.300000 Total energy: -587.898250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.898250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.698250 (E_RNA) where: Base-Base interactions energy: -319.841 where: short stacking energy: -122.614 Base-Backbone interact. energy: 0.792 local terms energy: -162.649123 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -22.703 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -618.450878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.450878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.650878 (E_RNA) where: Base-Base interactions energy: -338.413 where: short stacking energy: -128.641 Base-Backbone interact. energy: -0.811 local terms energy: -169.425912 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -30.061 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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -946.603996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.603996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.003996 (E_RNA) where: Base-Base interactions energy: -551.889 where: short stacking energy: -254.802 Base-Backbone interact. energy: -0.076 local terms energy: -274.038852 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -79.280 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -923.202344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.202344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.802344 (E_RNA) where: Base-Base interactions energy: -545.610 where: short stacking energy: -233.779 Base-Backbone interact. energy: -0.393 local terms energy: -254.800000 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -75.469 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -875.461789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.461789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.861789 (E_RNA) where: Base-Base interactions energy: -521.630 where: short stacking energy: -218.014 Base-Backbone interact. energy: 1.462 local terms energy: -234.694345 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -789.341694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.341694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.541694 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -208.010 Base-Backbone interact. energy: -0.199 local terms energy: -233.175155 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -54.907 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -795.482528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.482528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.882528 (E_RNA) where: Base-Base interactions energy: -462.966 where: short stacking energy: -204.770 Base-Backbone interact. energy: 0.168 local terms energy: -212.084134 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -61.855 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -748.993125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.993125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.593125 (E_RNA) where: Base-Base interactions energy: -403.130 where: short stacking energy: -184.116 Base-Backbone interact. energy: -0.811 local terms energy: -222.652939 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -49.322 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -670.982078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.982078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.782078 (E_RNA) where: Base-Base interactions energy: -352.307 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.907 local terms energy: -202.568516 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -664.897885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.897885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.297885 (E_RNA) where: Base-Base interactions energy: -363.203 where: short stacking energy: -150.341 Base-Backbone interact. energy: 7.915 local terms energy: -189.009550 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -29.702 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -604.254390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.254390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854390 (E_RNA) where: Base-Base interactions energy: -319.462 where: short stacking energy: -136.895 Base-Backbone interact. energy: 1.592 local terms energy: -172.984534 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -26.995 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -601.065854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.865854 (E_RNA) where: Base-Base interactions energy: -325.837 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.991 local terms energy: -168.037555 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -32.268 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -945.949937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.949937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.349937 (E_RNA) where: Base-Base interactions energy: -548.916 where: short stacking energy: -250.609 Base-Backbone interact. energy: -1.306 local terms energy: -275.127775 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -79.332 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -906.365760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.365760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.965760 (E_RNA) where: Base-Base interactions energy: -539.454 where: short stacking energy: -225.434 Base-Backbone interact. energy: -1.013 local terms energy: -243.498753 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -66.911 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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -854.777314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.777314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.177314 (E_RNA) where: Base-Base interactions energy: -501.743 where: short stacking energy: -219.095 Base-Backbone interact. energy: 3.496 local terms energy: -235.931133 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -62.957 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -787.924931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.924931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.324931 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.087 local terms energy: -236.054421 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -56.150 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -782.324005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.324005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.524005 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -189.969 Base-Backbone interact. energy: 2.912 local terms energy: -230.629408 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -53.739 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -709.526775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.526775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.926775 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -168.878 Base-Backbone interact. energy: -1.370 local terms energy: -182.832370 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -41.231 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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -698.627002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.627002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027002 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.438 local terms energy: -188.940238 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -656.771171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.771171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.571171 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.317 local terms energy: -171.529319 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -36.107 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -642.279285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.279285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.679285 (E_RNA) where: Base-Base interactions energy: -354.233 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.974 local terms energy: -166.472110 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -30.836 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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -594.127664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.727664 (E_RNA) where: Base-Base interactions energy: -315.296 where: short stacking energy: -134.034 Base-Backbone interact. energy: -1.617 local terms energy: -163.815209 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -935.672973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.672973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.072973 (E_RNA) where: Base-Base interactions energy: -543.352 where: short stacking energy: -239.717 Base-Backbone interact. energy: -0.766 local terms energy: -270.955347 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -80.612 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: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -922.344622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.344622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.744622 (E_RNA) where: Base-Base interactions energy: -538.807 where: short stacking energy: -244.404 Base-Backbone interact. energy: -0.304 local terms energy: -262.632884 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -79.047 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: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -871.152196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.152196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.352196 (E_RNA) where: Base-Base interactions energy: -500.517 where: short stacking energy: -228.415 Base-Backbone interact. energy: -0.227 local terms energy: -251.608651 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -822.822741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.822741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.422741 (E_RNA) where: Base-Base interactions energy: -458.962 where: short stacking energy: -221.243 Base-Backbone interact. energy: -0.190 local terms energy: -241.270630 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -70.378 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -829.588951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.588951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.988951 (E_RNA) where: Base-Base interactions energy: -461.825 where: short stacking energy: -215.101 Base-Backbone interact. energy: -0.951 local terms energy: -246.213333 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -68.601 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: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -730.521311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.521311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.721311 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -180.578 Base-Backbone interact. energy: -0.395 local terms energy: -204.434173 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -665.769137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.769137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369137 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.225 local terms energy: -180.867732 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -36.797 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: 152 Temperature: 1.250000 Total energy: -663.505282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.505282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905282 (E_RNA) where: Base-Base interactions energy: -368.885 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.488 local terms energy: -173.531589 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -653.381138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.381138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581138 (E_RNA) where: Base-Base interactions energy: -341.476 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.800 local terms energy: -192.305104 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -44.149 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: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -596.592680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.392680 (E_RNA) where: Base-Base interactions energy: -320.229 where: short stacking energy: -126.975 Base-Backbone interact. energy: 1.264 local terms energy: -162.427659 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.042 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -937.233147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.233147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.433147 (E_RNA) where: Base-Base interactions energy: -549.650 where: short stacking energy: -248.670 Base-Backbone interact. energy: -2.051 local terms energy: -266.731661 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -73.297 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: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -922.606975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.606975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.206975 (E_RNA) where: Base-Base interactions energy: -533.059 where: short stacking energy: -249.787 Base-Backbone interact. energy: -0.700 local terms energy: -266.448135 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -79.595 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -895.619558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.619558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.219558 (E_RNA) where: Base-Base interactions energy: -515.741 where: short stacking energy: -224.964 Base-Backbone interact. energy: -0.842 local terms energy: -256.636478 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -70.186 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -859.257408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.257408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.657408 (E_RNA) where: Base-Base interactions energy: -483.774 where: short stacking energy: -224.431 Base-Backbone interact. energy: 0.970 local terms energy: -255.853859 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -70.265 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -757.345481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.345481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.945481 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -184.982 Base-Backbone interact. energy: 0.666 local terms energy: -215.722126 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -53.128 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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -703.419162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.419162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.619162 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -142.451 Base-Backbone interact. energy: 1.318 local terms energy: -197.720573 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -676.767127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.767127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767127 (E_RNA) where: Base-Base interactions energy: -362.618 where: short stacking energy: -159.668 Base-Backbone interact. energy: -1.766 local terms energy: -204.383679 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -691.689973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.689973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489973 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -165.964 Base-Backbone interact. energy: 0.083 local terms energy: -200.635990 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.586 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: 153 Temperature: 1.300000 Total energy: -657.676471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.676471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.676471 (E_RNA) where: Base-Base interactions energy: -355.549 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.579 local terms energy: -184.548606 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -35.950 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: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -615.112767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.112767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.512767 (E_RNA) where: Base-Base interactions energy: -326.374 where: short stacking energy: -141.335 Base-Backbone interact. energy: -1.160 local terms energy: -175.978720 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -27.697 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: 154 Temperature: 0.900000 Total energy: -950.705067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.705067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.905067 (E_RNA) where: Base-Base interactions energy: -553.539 where: short stacking energy: -261.998 Base-Backbone interact. energy: 0.009 local terms energy: -278.374634 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -83.245 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -908.496680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.496680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.096680 (E_RNA) where: Base-Base interactions energy: -530.812 where: short stacking energy: -235.707 Base-Backbone interact. energy: -1.438 local terms energy: -253.846311 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -78.254 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -842.219020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.219020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.619020 (E_RNA) where: Base-Base interactions energy: -485.902 where: short stacking energy: -222.541 Base-Backbone interact. energy: -1.076 local terms energy: -234.640104 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -859.674932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.674932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.474932 (E_RNA) where: Base-Base interactions energy: -500.052 where: short stacking energy: -222.564 Base-Backbone interact. energy: -0.743 local terms energy: -243.679777 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -792.697848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.697848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.097848 (E_RNA) where: Base-Base interactions energy: -458.038 where: short stacking energy: -196.371 Base-Backbone interact. energy: -0.403 local terms energy: -213.656424 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -760.442179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.442179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.842179 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -179.177 Base-Backbone interact. energy: -0.496 local terms energy: -195.933619 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -42.905 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -730.884208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.884208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.284208 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.980 local terms energy: -209.615159 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -626.737141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.737141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.737141 (E_RNA) where: Base-Base interactions energy: -326.079 where: short stacking energy: -137.062 Base-Backbone interact. energy: 0.533 local terms energy: -193.191205 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -31.858 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -631.088646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.088646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.688646 (E_RNA) where: Base-Base interactions energy: -338.354 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.550 local terms energy: -178.785316 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -29.396 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: 154 Temperature: 1.350000 Total energy: -602.704396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.704396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704396 (E_RNA) where: Base-Base interactions energy: -312.086 where: short stacking energy: -133.452 Base-Backbone interact. energy: -1.473 local terms energy: -181.145926 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -33.318 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -948.109513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.109513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.709513 (E_RNA) where: Base-Base interactions energy: -544.788 where: short stacking energy: -236.144 Base-Backbone interact. energy: -0.062 local terms energy: -280.860031 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -80.410 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -900.185310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.185310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.185310 (E_RNA) where: Base-Base interactions energy: -524.758 where: short stacking energy: -225.741 Base-Backbone interact. energy: -1.055 local terms energy: -257.372908 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -70.071 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: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -896.409576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.409576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.809576 (E_RNA) where: Base-Base interactions energy: -509.644 where: short stacking energy: -228.940 Base-Backbone interact. energy: -1.572 local terms energy: -264.593725 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -74.296 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -865.442760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.442760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.642760 (E_RNA) where: Base-Base interactions energy: -486.088 where: short stacking energy: -211.269 Base-Backbone interact. energy: -0.755 local terms energy: -259.799815 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -63.661 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: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -810.688373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.688373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.288373 (E_RNA) where: Base-Base interactions energy: -459.036 where: short stacking energy: -197.716 Base-Backbone interact. energy: -0.227 local terms energy: -229.024677 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -57.559 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -713.112949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.112949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512949 (E_RNA) where: Base-Base interactions energy: -385.009 where: short stacking energy: -183.133 Base-Backbone interact. energy: 0.293 local terms energy: -207.796183 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -48.422 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -683.314354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.314354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914354 (E_RNA) where: Base-Base interactions energy: -394.418 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.743 local terms energy: -174.753888 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -42.536 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -630.688822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.688822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.888822 (E_RNA) where: Base-Base interactions energy: -325.518 where: short stacking energy: -145.789 Base-Backbone interact. energy: -1.478 local terms energy: -193.892631 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -37.763 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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -605.692426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492426 (E_RNA) where: Base-Base interactions energy: -312.104 where: short stacking energy: -131.871 Base-Backbone interact. energy: 0.047 local terms energy: -187.435228 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -31.490 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -605.182444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.182444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.382444 (E_RNA) where: Base-Base interactions energy: -304.293 where: short stacking energy: -127.836 Base-Backbone interact. energy: 0.139 local terms energy: -182.228254 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -28.923 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: 156 Temperature: 0.900000 Total energy: -942.337078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.337078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.537078 (E_RNA) where: Base-Base interactions energy: -549.094 where: short stacking energy: -254.676 Base-Backbone interact. energy: 0.407 local terms energy: -274.850109 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -78.039 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -896.827794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.827794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.227794 (E_RNA) where: Base-Base interactions energy: -527.938 where: short stacking energy: -225.932 Base-Backbone interact. energy: -2.671 local terms energy: -245.618626 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -70.615 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: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -891.860372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.860372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.060372 (E_RNA) where: Base-Base interactions energy: -531.441 where: short stacking energy: -230.932 Base-Backbone interact. energy: -0.164 local terms energy: -241.455809 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -69.722 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -849.678470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.678470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.278470 (E_RNA) where: Base-Base interactions energy: -482.010 where: short stacking energy: -210.624 Base-Backbone interact. energy: -0.076 local terms energy: -245.192978 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -65.159 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -725.641095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.641095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.041095 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -171.732 Base-Backbone interact. energy: 1.166 local terms energy: -210.084345 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -46.581 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -766.461728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.461728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.861728 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -185.538 Base-Backbone interact. energy: -0.464 local terms energy: -235.809116 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -58.276 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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -696.530626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.530626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130626 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -142.688 Base-Backbone interact. energy: 0.409 local terms energy: -186.379597 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -39.237 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -617.561367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.561367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.161367 (E_RNA) where: Base-Base interactions energy: -324.821 where: short stacking energy: -128.598 Base-Backbone interact. energy: 2.079 local terms energy: -190.419704 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -25.877 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: 156 Temperature: 1.300000 Total energy: -605.256938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.856938 (E_RNA) where: Base-Base interactions energy: -329.805 where: short stacking energy: -133.768 Base-Backbone interact. energy: -0.393 local terms energy: -170.659561 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -32.090 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -588.154655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.154655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.554655 (E_RNA) where: Base-Base interactions energy: -308.416 where: short stacking energy: -116.047 Base-Backbone interact. energy: -1.483 local terms energy: -166.655547 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -17.492 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: 157 Temperature: 0.900000 Total energy: -944.247705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.247705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.847705 (E_RNA) where: Base-Base interactions energy: -558.226 where: short stacking energy: -236.223 Base-Backbone interact. energy: -0.828 local terms energy: -262.794278 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -77.037 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -891.861105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.861105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.661105 (E_RNA) where: Base-Base interactions energy: -534.271 where: short stacking energy: -237.932 Base-Backbone interact. energy: -0.786 local terms energy: -241.604106 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -73.212 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -883.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.359407 (E_RNA) where: Base-Base interactions energy: -535.828 where: short stacking energy: -223.783 Base-Backbone interact. energy: -0.846 local terms energy: -227.684574 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -72.713 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -826.629756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.629756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.829756 (E_RNA) where: Base-Base interactions energy: -481.748 where: short stacking energy: -203.383 Base-Backbone interact. energy: -1.366 local terms energy: -224.716657 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -56.864 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: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -742.107152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.107152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.707152 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -177.304 Base-Backbone interact. energy: -1.193 local terms energy: -195.500965 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -41.717 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: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -733.566662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.566662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.966662 (E_RNA) where: Base-Base interactions energy: -392.612 where: short stacking energy: -160.326 Base-Backbone interact. energy: 0.126 local terms energy: -220.480746 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -51.106 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: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -717.986315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.986315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186315 (E_RNA) where: Base-Base interactions energy: -408.256 where: short stacking energy: -181.230 Base-Backbone interact. energy: 2.059 local terms energy: -201.989940 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -654.803159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.803159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.003159 (E_RNA) where: Base-Base interactions energy: -348.744 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.871 local terms energy: -186.389030 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -41.864 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: 157 Temperature: 1.300000 Total energy: -598.496538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.496538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.296538 (E_RNA) where: Base-Base interactions energy: -329.612 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.089 local terms energy: -162.595396 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -25.416 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: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -594.714634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.714634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.714634 (E_RNA) where: Base-Base interactions energy: -306.252 where: short stacking energy: -119.255 Base-Backbone interact. energy: -2.663 local terms energy: -177.799723 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -24.316 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -935.931383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.931383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.931383 (E_RNA) where: Base-Base interactions energy: -555.108 where: short stacking energy: -246.250 Base-Backbone interact. energy: 2.180 local terms energy: -266.002880 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -80.487 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -905.341987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.341987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.741987 (E_RNA) where: Base-Base interactions energy: -529.870 where: short stacking energy: -227.277 Base-Backbone interact. energy: 0.599 local terms energy: -255.471197 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -70.822 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -883.083003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.083003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.683003 (E_RNA) where: Base-Base interactions energy: -499.591 where: short stacking energy: -208.568 Base-Backbone interact. energy: -1.110 local terms energy: -259.981947 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -76.077 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -826.391173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.391173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.991173 (E_RNA) where: Base-Base interactions energy: -471.651 where: short stacking energy: -207.613 Base-Backbone interact. energy: -1.078 local terms energy: -231.261978 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -59.424 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: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -775.249892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.249892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.249892 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -182.537 Base-Backbone interact. energy: -0.858 local terms energy: -232.973794 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -715.984547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.984547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584547 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.564 local terms energy: -200.724694 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -40.410 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: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -711.290359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.290359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690359 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -150.754 Base-Backbone interact. energy: 0.300 local terms energy: -206.805441 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -625.201306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.201306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.601306 (E_RNA) where: Base-Base interactions energy: -334.926 where: short stacking energy: -140.597 Base-Backbone interact. energy: -1.256 local terms energy: -177.419479 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -23.994 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: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -611.796335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.796335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.596335 (E_RNA) where: Base-Base interactions energy: -322.479 where: short stacking energy: -135.323 Base-Backbone interact. energy: -1.018 local terms energy: -173.099965 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -30.592 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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -521.636775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.636775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.236775 (E_RNA) where: Base-Base interactions energy: -279.132 where: short stacking energy: -109.385 Base-Backbone interact. energy: -1.454 local terms energy: -136.650781 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -12.578 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: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -928.978364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.978364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.378364 (E_RNA) where: Base-Base interactions energy: -547.200 where: short stacking energy: -234.406 Base-Backbone interact. energy: -0.804 local terms energy: -260.374783 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -76.138 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: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -900.954358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.954358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.354358 (E_RNA) where: Base-Base interactions energy: -532.561 where: short stacking energy: -229.724 Base-Backbone interact. energy: -0.222 local terms energy: -247.571485 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -66.132 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -831.472534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.472534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.072534 (E_RNA) where: Base-Base interactions energy: -473.713 where: short stacking energy: -184.708 Base-Backbone interact. energy: -0.818 local terms energy: -234.541776 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -59.963 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -799.053752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.053752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.653752 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -194.742 Base-Backbone interact. energy: -0.196 local terms energy: -229.042310 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -63.429 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: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -760.940125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.940125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.340125 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -179.554 Base-Backbone interact. energy: -0.827 local terms energy: -220.657112 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -54.847 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: 159 Temperature: 1.150000 Total energy: -725.742610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.742610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.542610 (E_RNA) where: Base-Base interactions energy: -402.552 where: short stacking energy: -169.268 Base-Backbone interact. energy: -1.816 local terms energy: -206.175407 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -705.574757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.574757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374757 (E_RNA) where: Base-Base interactions energy: -400.114 where: short stacking energy: -171.366 Base-Backbone interact. energy: 0.114 local terms energy: -190.374707 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -41.725 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: 159 Temperature: 1.250000 Total energy: -661.193735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.193735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393735 (E_RNA) where: Base-Base interactions energy: -344.733 where: short stacking energy: -159.869 Base-Backbone interact. energy: 1.585 local terms energy: -208.246296 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -48.770 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -597.711569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.711569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511569 (E_RNA) where: Base-Base interactions energy: -316.716 where: short stacking energy: -145.036 Base-Backbone interact. energy: 0.928 local terms energy: -175.723975 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -30.054 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -551.920165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.920165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.520165 (E_RNA) where: Base-Base interactions energy: -307.738 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.807 local terms energy: -138.976071 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -1.792 tors. eta vs tors. theta energy: -21.201 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -919.403233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.403233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.003233 (E_RNA) where: Base-Base interactions energy: -541.419 where: short stacking energy: -238.245 Base-Backbone interact. energy: -0.781 local terms energy: -254.803337 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -72.411 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: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -915.679219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.679219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.279219 (E_RNA) where: Base-Base interactions energy: -533.780 where: short stacking energy: -236.172 Base-Backbone interact. energy: -1.823 local terms energy: -257.676650 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -75.409 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -839.987630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.987630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.187630 (E_RNA) where: Base-Base interactions energy: -481.503 where: short stacking energy: -215.376 Base-Backbone interact. energy: -0.893 local terms energy: -238.792171 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -867.849527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.849527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.049527 (E_RNA) where: Base-Base interactions energy: -517.629 where: short stacking energy: -213.017 Base-Backbone interact. energy: -0.178 local terms energy: -231.242734 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -63.370 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: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -773.769927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.769927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.169927 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -178.218 Base-Backbone interact. energy: -2.702 local terms energy: -235.005521 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -55.420 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: 160 Temperature: 1.150000 Total energy: -718.829354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.829354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029354 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -185.364 Base-Backbone interact. energy: -0.244 local terms energy: -208.801384 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -671.875002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.875002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875002 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -175.263 Base-Backbone interact. energy: 0.064 local terms energy: -177.601630 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -38.793 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: 160 Temperature: 1.250000 Total energy: -675.419896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.419896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.019896 (E_RNA) where: Base-Base interactions energy: -361.978 where: short stacking energy: -161.442 Base-Backbone interact. energy: 1.566 local terms energy: -192.607858 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -43.094 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -580.300977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.500977 (E_RNA) where: Base-Base interactions energy: -311.253 where: short stacking energy: -117.932 Base-Backbone interact. energy: 0.686 local terms energy: -168.933898 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -15.242 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: 160 Temperature: 1.350000 Total energy: -568.673314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.673314 (E_RNA) where: Base-Base interactions energy: -323.703 where: short stacking energy: -112.818 Base-Backbone interact. energy: -1.349 local terms energy: -135.621579 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -25.664 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -915.565008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.565008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.965008 (E_RNA) where: Base-Base interactions energy: -529.325 where: short stacking energy: -239.573 Base-Backbone interact. energy: -0.544 local terms energy: -265.095879 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -71.749 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -896.577280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.577280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.177280 (E_RNA) where: Base-Base interactions energy: -510.894 where: short stacking energy: -229.898 Base-Backbone interact. energy: -1.027 local terms energy: -262.255773 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -74.796 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -892.381272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.381272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.981272 (E_RNA) where: Base-Base interactions energy: -508.169 where: short stacking energy: -227.015 Base-Backbone interact. energy: 0.051 local terms energy: -261.863718 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -58.712 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -71.214 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -878.445768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.445768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.845768 (E_RNA) where: Base-Base interactions energy: -512.788 where: short stacking energy: -219.745 Base-Backbone interact. energy: 0.831 local terms energy: -245.888655 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -64.473 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -795.668293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.668293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.668293 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -200.339 Base-Backbone interact. energy: -0.308 local terms energy: -236.722161 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -702.412369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.412369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.612369 (E_RNA) where: Base-Base interactions energy: -388.521 where: short stacking energy: -159.665 Base-Backbone interact. energy: 2.804 local terms energy: -197.894982 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -689.785650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.785650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.985650 (E_RNA) where: Base-Base interactions energy: -359.404 where: short stacking energy: -163.591 Base-Backbone interact. energy: -1.267 local terms energy: -210.314800 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -601.228605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.228605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.228605 (E_RNA) where: Base-Base interactions energy: -314.264 where: short stacking energy: -152.369 Base-Backbone interact. energy: -1.014 local terms energy: -177.950592 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -27.637 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -669.229149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.229149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.029149 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -158.974 Base-Backbone interact. energy: -1.107 local terms energy: -178.570941 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -40.248 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -612.669033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.669033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.269033 (E_RNA) where: Base-Base interactions energy: -313.069 where: short stacking energy: -125.523 Base-Backbone interact. energy: -1.868 local terms energy: -184.332020 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -23.408 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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -930.594193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.594193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.994193 (E_RNA) where: Base-Base interactions energy: -540.178 where: short stacking energy: -239.100 Base-Backbone interact. energy: -0.180 local terms energy: -269.636040 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -77.844 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -893.158072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.158072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.758072 (E_RNA) where: Base-Base interactions energy: -501.842 where: short stacking energy: -223.147 Base-Backbone interact. energy: -0.577 local terms energy: -268.339210 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -69.148 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -881.906589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.906589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.506589 (E_RNA) where: Base-Base interactions energy: -506.350 where: short stacking energy: -233.567 Base-Backbone interact. energy: -0.123 local terms energy: -253.034180 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -70.681 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -850.291972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.291972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.291972 (E_RNA) where: Base-Base interactions energy: -493.299 where: short stacking energy: -209.942 Base-Backbone interact. energy: 1.476 local terms energy: -241.468604 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -72.915 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -818.451058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.451058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.451058 (E_RNA) where: Base-Base interactions energy: -457.708 where: short stacking energy: -211.659 Base-Backbone interact. energy: -1.049 local terms energy: -242.693481 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -707.947961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.947961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747961 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -161.448 Base-Backbone interact. energy: 4.206 local terms energy: -213.415849 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -679.430525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.430525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.830525 (E_RNA) where: Base-Base interactions energy: -362.303 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.124 local terms energy: -196.403673 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -610.460868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.460868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.260868 (E_RNA) where: Base-Base interactions energy: -328.974 where: short stacking energy: -151.562 Base-Backbone interact. energy: 0.464 local terms energy: -175.751039 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -26.841 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -657.491217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.491217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.891217 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -152.522 Base-Backbone interact. energy: -1.107 local terms energy: -170.984682 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -31.366 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -588.843254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.843254 (E_RNA) where: Base-Base interactions energy: -311.630 where: short stacking energy: -129.877 Base-Backbone interact. energy: -1.815 local terms energy: -167.398949 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -20.126 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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -934.293334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.293334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.893334 (E_RNA) where: Base-Base interactions energy: -541.850 where: short stacking energy: -244.938 Base-Backbone interact. energy: -0.229 local terms energy: -269.814390 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -78.598 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -887.819276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.819276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.219276 (E_RNA) where: Base-Base interactions energy: -511.101 where: short stacking energy: -230.668 Base-Backbone interact. energy: -0.843 local terms energy: -255.275390 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -73.690 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -872.348093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.348093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.948093 (E_RNA) where: Base-Base interactions energy: -505.977 where: short stacking energy: -220.946 Base-Backbone interact. energy: -0.690 local terms energy: -243.281302 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -68.767 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -853.927878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.927878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.327878 (E_RNA) where: Base-Base interactions energy: -479.839 where: short stacking energy: -215.850 Base-Backbone interact. energy: -0.505 local terms energy: -252.984223 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -66.684 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -802.085869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.085869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.285869 (E_RNA) where: Base-Base interactions energy: -460.362 where: short stacking energy: -209.967 Base-Backbone interact. energy: 2.977 local terms energy: -225.901430 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -59.346 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -709.725433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.725433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.525433 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -183.229 Base-Backbone interact. energy: -0.721 local terms energy: -178.161933 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -46.957 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -654.428663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.428663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628663 (E_RNA) where: Base-Base interactions energy: -342.295 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.582 local terms energy: -192.751722 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -652.173683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.173683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573683 (E_RNA) where: Base-Base interactions energy: -362.060 where: short stacking energy: -153.651 Base-Backbone interact. energy: 2.826 local terms energy: -190.339896 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -36.264 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: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -615.343505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.343505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.743505 (E_RNA) where: Base-Base interactions energy: -329.516 where: short stacking energy: -150.241 Base-Backbone interact. energy: 0.146 local terms energy: -183.374023 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -33.117 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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -602.025083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.025083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.625083 (E_RNA) where: Base-Base interactions energy: -310.126 where: short stacking energy: -126.849 Base-Backbone interact. energy: -0.004 local terms energy: -178.495261 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -26.800 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: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -928.560486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.560486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.960486 (E_RNA) where: Base-Base interactions energy: -540.152 where: short stacking energy: -246.574 Base-Backbone interact. energy: -0.830 local terms energy: -266.978005 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -75.116 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: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -924.929046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.929046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.529046 (E_RNA) where: Base-Base interactions energy: -542.172 where: short stacking energy: -237.426 Base-Backbone interact. energy: -1.859 local terms energy: -258.498918 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -66.614 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -874.580703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.580703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.980703 (E_RNA) where: Base-Base interactions energy: -521.212 where: short stacking energy: -215.815 Base-Backbone interact. energy: -1.029 local terms energy: -231.739554 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -68.384 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -855.188427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.188427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.188427 (E_RNA) where: Base-Base interactions energy: -485.755 where: short stacking energy: -221.735 Base-Backbone interact. energy: 0.285 local terms energy: -252.718414 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -803.500974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.500974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.100974 (E_RNA) where: Base-Base interactions energy: -449.469 where: short stacking energy: -194.240 Base-Backbone interact. energy: -0.808 local terms energy: -230.824164 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -65.525 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -713.693547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.693547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693547 (E_RNA) where: Base-Base interactions energy: -408.443 where: short stacking energy: -177.049 Base-Backbone interact. energy: -1.045 local terms energy: -187.205711 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -668.403443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.403443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003443 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.543 local terms energy: -185.454517 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -620.898135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.898135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.698135 (E_RNA) where: Base-Base interactions energy: -329.552 where: short stacking energy: -138.995 Base-Backbone interact. energy: -1.157 local terms energy: -183.989073 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -24.784 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -612.612990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.612990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.412990 (E_RNA) where: Base-Base interactions energy: -338.741 where: short stacking energy: -139.709 Base-Backbone interact. energy: -2.422 local terms energy: -156.249927 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -25.237 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -593.275221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.475221 (E_RNA) where: Base-Base interactions energy: -308.972 where: short stacking energy: -126.640 Base-Backbone interact. energy: -0.012 local terms energy: -174.491423 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -28.610 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -886.948590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.948590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.148590 (E_RNA) where: Base-Base interactions energy: -514.813 where: short stacking energy: -230.259 Base-Backbone interact. energy: -0.465 local terms energy: -252.870667 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -70.027 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: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -912.762404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.762404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.362404 (E_RNA) where: Base-Base interactions energy: -522.792 where: short stacking energy: -232.632 Base-Backbone interact. energy: -0.606 local terms energy: -266.964292 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -71.259 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -852.044281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.044281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.444281 (E_RNA) where: Base-Base interactions energy: -492.932 where: short stacking energy: -185.893 Base-Backbone interact. energy: -1.758 local terms energy: -236.753873 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -814.419460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.419460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.019460 (E_RNA) where: Base-Base interactions energy: -456.424 where: short stacking energy: -203.050 Base-Backbone interact. energy: -1.257 local terms energy: -234.338644 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -54.320 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -807.980259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.980259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.780259 (E_RNA) where: Base-Base interactions energy: -457.335 where: short stacking energy: -196.232 Base-Backbone interact. energy: 2.041 local terms energy: -237.486339 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -63.343 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -708.497529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.497529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297529 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -160.489 Base-Backbone interact. energy: 0.029 local terms energy: -196.871248 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -669.171860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.171860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571860 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -159.717 Base-Backbone interact. energy: -1.117 local terms energy: -180.633610 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -611.009599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.009599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609599 (E_RNA) where: Base-Base interactions energy: -335.117 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.477 local terms energy: -171.015685 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -21.105 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: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -647.060347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.060347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860347 (E_RNA) where: Base-Base interactions energy: -357.031 where: short stacking energy: -137.968 Base-Backbone interact. energy: 0.981 local terms energy: -175.809598 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -28.254 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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -582.227541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.827541 (E_RNA) where: Base-Base interactions energy: -302.956 where: short stacking energy: -122.367 Base-Backbone interact. energy: -1.870 local terms energy: -164.001159 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -23.975 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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -919.369656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.369656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.769656 (E_RNA) where: Base-Base interactions energy: -542.571 where: short stacking energy: -236.840 Base-Backbone interact. energy: -1.170 local terms energy: -255.028378 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -71.698 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -915.121449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.121449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.721449 (E_RNA) where: Base-Base interactions energy: -519.345 where: short stacking energy: -230.505 Base-Backbone interact. energy: -0.987 local terms energy: -272.389346 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -76.133 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -875.814306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.814306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.814306 (E_RNA) where: Base-Base interactions energy: -512.080 where: short stacking energy: -210.554 Base-Backbone interact. energy: -1.052 local terms energy: -245.682693 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -63.586 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -833.257901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.257901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.457901 (E_RNA) where: Base-Base interactions energy: -475.420 where: short stacking energy: -217.816 Base-Backbone interact. energy: -0.046 local terms energy: -238.991533 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -63.176 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -754.226112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.226112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.626112 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -174.875 Base-Backbone interact. energy: 5.691 local terms energy: -211.718698 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -46.491 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -773.431883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.431883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.031883 (E_RNA) where: Base-Base interactions energy: -447.455 where: short stacking energy: -205.197 Base-Backbone interact. energy: 0.691 local terms energy: -204.267785 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -52.861 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -655.770039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.770039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.570039 (E_RNA) where: Base-Base interactions energy: -353.858 where: short stacking energy: -161.215 Base-Backbone interact. energy: 3.027 local terms energy: -189.739058 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -37.034 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -633.470209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.470209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.470209 (E_RNA) where: Base-Base interactions energy: -341.411 where: short stacking energy: -144.977 Base-Backbone interact. energy: 0.552 local terms energy: -175.611227 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -28.106 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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -685.627888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.627888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027888 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -158.272 Base-Backbone interact. energy: -1.414 local terms energy: -180.784363 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.802 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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -578.965341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.765341 (E_RNA) where: Base-Base interactions energy: -299.748 where: short stacking energy: -117.910 Base-Backbone interact. energy: 1.114 local terms energy: -174.130892 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -35.273 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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -933.990525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.990525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.590525 (E_RNA) where: Base-Base interactions energy: -551.102 where: short stacking energy: -243.264 Base-Backbone interact. energy: -1.947 local terms energy: -258.541482 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -75.692 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: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -900.678257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.678257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.278257 (E_RNA) where: Base-Base interactions energy: -510.404 where: short stacking energy: -234.025 Base-Backbone interact. energy: -0.473 local terms energy: -267.401583 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -75.492 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: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -902.856718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.856718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.456718 (E_RNA) where: Base-Base interactions energy: -528.766 where: short stacking energy: -232.460 Base-Backbone interact. energy: -0.151 local terms energy: -251.539754 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -71.709 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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -842.158162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.158162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.758162 (E_RNA) where: Base-Base interactions energy: -480.808 where: short stacking energy: -211.226 Base-Backbone interact. energy: -0.319 local terms energy: -238.631011 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -65.045 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: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -745.746875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.746875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.146875 (E_RNA) where: Base-Base interactions energy: -408.027 where: short stacking energy: -173.322 Base-Backbone interact. energy: 6.560 local terms energy: -223.679574 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -51.667 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -812.510540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.510540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.110540 (E_RNA) where: Base-Base interactions energy: -466.462 where: short stacking energy: -202.593 Base-Backbone interact. energy: -1.154 local terms energy: -222.493686 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -63.250 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -657.886971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.886971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.286971 (E_RNA) where: Base-Base interactions energy: -346.965 where: short stacking energy: -146.224 Base-Backbone interact. energy: 0.063 local terms energy: -190.384890 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -662.863850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.863850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.263850 (E_RNA) where: Base-Base interactions energy: -363.904 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.459 local terms energy: -177.900492 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -30.777 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: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -595.128158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.128158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.728158 (E_RNA) where: Base-Base interactions energy: -309.686 where: short stacking energy: -130.476 Base-Backbone interact. energy: 1.337 local terms energy: -173.379201 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -29.561 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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -563.143851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.743851 (E_RNA) where: Base-Base interactions energy: -309.650 where: short stacking energy: -141.711 Base-Backbone interact. energy: 0.494 local terms energy: -149.587599 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -30.294 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -930.222864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.222864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.622864 (E_RNA) where: Base-Base interactions energy: -562.033 where: short stacking energy: -246.425 Base-Backbone interact. energy: -0.846 local terms energy: -246.744297 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -70.729 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: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -892.971887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.971887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.371887 (E_RNA) where: Base-Base interactions energy: -517.816 where: short stacking energy: -238.434 Base-Backbone interact. energy: -0.215 local terms energy: -254.340573 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -73.195 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: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -905.922300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.922300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.122300 (E_RNA) where: Base-Base interactions energy: -537.570 where: short stacking energy: -229.901 Base-Backbone interact. energy: -1.387 local terms energy: -248.165104 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -837.421120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.421120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.021120 (E_RNA) where: Base-Base interactions energy: -486.748 where: short stacking energy: -217.729 Base-Backbone interact. energy: 1.042 local terms energy: -229.314467 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -65.562 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -815.619134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.619134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.019134 (E_RNA) where: Base-Base interactions energy: -466.804 where: short stacking energy: -211.735 Base-Backbone interact. energy: -0.701 local terms energy: -227.514822 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -66.039 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -679.750011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.750011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550011 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -157.678 Base-Backbone interact. energy: -1.280 local terms energy: -197.133012 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -669.636777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.636777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036777 (E_RNA) where: Base-Base interactions energy: -351.918 where: short stacking energy: -145.109 Base-Backbone interact. energy: -2.025 local terms energy: -195.094373 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -668.945215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.945215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545215 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -136.005 Base-Backbone interact. energy: 0.454 local terms energy: -195.073415 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -36.806 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -588.847552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.847552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.847552 (E_RNA) where: Base-Base interactions energy: -308.920 where: short stacking energy: -114.116 Base-Backbone interact. energy: -1.998 local terms energy: -178.929490 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -21.648 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: 168 Temperature: 1.350000 Total energy: -609.378541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.378541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.978541 (E_RNA) where: Base-Base interactions energy: -321.973 where: short stacking energy: -121.362 Base-Backbone interact. energy: -1.889 local terms energy: -172.116697 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -16.562 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: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -940.790810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.790810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.390810 (E_RNA) where: Base-Base interactions energy: -546.455 where: short stacking energy: -239.789 Base-Backbone interact. energy: -0.586 local terms energy: -271.349771 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -76.507 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -916.575293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.575293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.775293 (E_RNA) where: Base-Base interactions energy: -549.002 where: short stacking energy: -217.308 Base-Backbone interact. energy: 1.576 local terms energy: -250.348814 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -70.058 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: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -896.313726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.313726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.713726 (E_RNA) where: Base-Base interactions energy: -514.118 where: short stacking energy: -228.870 Base-Backbone interact. energy: -0.488 local terms energy: -261.107262 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -856.810918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.810918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.210918 (E_RNA) where: Base-Base interactions energy: -486.319 where: short stacking energy: -212.083 Base-Backbone interact. energy: 1.425 local terms energy: -251.316830 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -68.458 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -811.751682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.751682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.951682 (E_RNA) where: Base-Base interactions energy: -481.613 where: short stacking energy: -216.256 Base-Backbone interact. energy: -0.478 local terms energy: -210.861163 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -61.189 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -702.888573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.888573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288573 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.950 local terms energy: -189.086636 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -32.736 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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -684.493482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.493482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093482 (E_RNA) where: Base-Base interactions energy: -371.456 where: short stacking energy: -152.238 Base-Backbone interact. energy: -1.117 local terms energy: -198.521044 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -687.548017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.548017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148017 (E_RNA) where: Base-Base interactions energy: -374.074 where: short stacking energy: -152.032 Base-Backbone interact. energy: -1.794 local terms energy: -198.279934 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -37.667 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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -611.951216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.951216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.551216 (E_RNA) where: Base-Base interactions energy: -322.647 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.954 local terms energy: -174.950011 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -31.449 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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -592.181010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.181010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.981010 (E_RNA) where: Base-Base interactions energy: -304.904 where: short stacking energy: -120.191 Base-Backbone interact. energy: 4.374 local terms energy: -176.450864 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -21.556 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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -926.352734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.352734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.952734 (E_RNA) where: Base-Base interactions energy: -546.062 where: short stacking energy: -213.707 Base-Backbone interact. energy: -1.010 local terms energy: -256.881262 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -64.729 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: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -903.746658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.746658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.146658 (E_RNA) where: Base-Base interactions energy: -539.665 where: short stacking energy: -228.484 Base-Backbone interact. energy: 0.054 local terms energy: -243.535755 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -67.861 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -891.836871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.836871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.236871 (E_RNA) where: Base-Base interactions energy: -502.516 where: short stacking energy: -234.451 Base-Backbone interact. energy: -0.394 local terms energy: -268.326876 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -74.343 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -836.413539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.413539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.813539 (E_RNA) where: Base-Base interactions energy: -487.706 where: short stacking energy: -214.643 Base-Backbone interact. energy: -2.603 local terms energy: -225.504408 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -68.974 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -811.268145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.268145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.668145 (E_RNA) where: Base-Base interactions energy: -472.688 where: short stacking energy: -223.146 Base-Backbone interact. energy: -0.200 local terms energy: -217.780276 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -62.491 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: 170 Temperature: 1.150000 Total energy: -696.767642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.767642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367642 (E_RNA) where: Base-Base interactions energy: -364.291 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.889 local terms energy: -209.187830 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -41.699 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -683.510654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.510654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310654 (E_RNA) where: Base-Base interactions energy: -387.485 where: short stacking energy: -159.283 Base-Backbone interact. energy: 1.182 local terms energy: -182.007726 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -34.119 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: 170 Temperature: 1.250000 Total energy: -685.873802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.873802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273802 (E_RNA) where: Base-Base interactions energy: -387.640 where: short stacking energy: -162.563 Base-Backbone interact. energy: 1.538 local terms energy: -179.172211 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -45.077 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: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -603.522428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.322428 (E_RNA) where: Base-Base interactions energy: -325.737 where: short stacking energy: -126.548 Base-Backbone interact. energy: 1.507 local terms energy: -164.092921 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -19.899 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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -568.592659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.792659 (E_RNA) where: Base-Base interactions energy: -294.842 where: short stacking energy: -134.666 Base-Backbone interact. energy: -0.989 local terms energy: -171.961821 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -27.540 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -934.410704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.410704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.010704 (E_RNA) where: Base-Base interactions energy: -561.252 where: short stacking energy: -220.659 Base-Backbone interact. energy: -1.309 local terms energy: -249.450092 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -70.544 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -886.824671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.824671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.224671 (E_RNA) where: Base-Base interactions energy: -520.612 where: short stacking energy: -240.532 Base-Backbone interact. energy: -0.278 local terms energy: -245.334516 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -69.863 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -862.120295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.120295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.520295 (E_RNA) where: Base-Base interactions energy: -483.774 where: short stacking energy: -219.481 Base-Backbone interact. energy: 0.567 local terms energy: -258.313345 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -840.773583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.773583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.373583 (E_RNA) where: Base-Base interactions energy: -479.729 where: short stacking energy: -228.799 Base-Backbone interact. energy: 0.080 local terms energy: -238.724480 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -70.680 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: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -842.559060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.559060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.959060 (E_RNA) where: Base-Base interactions energy: -493.333 where: short stacking energy: -207.530 Base-Backbone interact. energy: 0.680 local terms energy: -229.306249 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -61.819 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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -717.864851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.864851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864851 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -172.589 Base-Backbone interact. energy: 0.070 local terms energy: -187.476993 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -692.385007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.385007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585007 (E_RNA) where: Base-Base interactions energy: -366.644 where: short stacking energy: -148.876 Base-Backbone interact. energy: -1.987 local terms energy: -204.953284 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -655.033194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.033194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.833194 (E_RNA) where: Base-Base interactions energy: -350.318 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.494 local terms energy: -189.021063 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -43.268 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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -597.028743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.028743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628743 (E_RNA) where: Base-Base interactions energy: -324.435 where: short stacking energy: -104.517 Base-Backbone interact. energy: 2.912 local terms energy: -162.106262 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -16.626 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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -579.721534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.721534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.521534 (E_RNA) where: Base-Base interactions energy: -312.162 where: short stacking energy: -126.273 Base-Backbone interact. energy: -1.890 local terms energy: -159.468933 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -23.683 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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -922.757684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.757684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.157684 (E_RNA) where: Base-Base interactions energy: -530.976 where: short stacking energy: -228.029 Base-Backbone interact. energy: -2.547 local terms energy: -268.635106 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -70.814 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: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -902.763441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.763441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.363441 (E_RNA) where: Base-Base interactions energy: -548.309 where: short stacking energy: -234.178 Base-Backbone interact. energy: -0.201 local terms energy: -231.853880 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -72.205 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -849.954527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.954527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.554527 (E_RNA) where: Base-Base interactions energy: -473.947 where: short stacking energy: -219.120 Base-Backbone interact. energy: 0.419 local terms energy: -254.026645 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -73.325 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: 172 Temperature: 1.050000 Total energy: -848.361427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.361427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.761427 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -212.512 Base-Backbone interact. energy: 0.324 local terms energy: -234.109275 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -64.549 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -845.732923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.732923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.732923 (E_RNA) where: Base-Base interactions energy: -483.972 where: short stacking energy: -217.699 Base-Backbone interact. energy: -0.349 local terms energy: -244.411528 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -692.875401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.875401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.875401 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.727 local terms energy: -179.173459 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -698.221707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.221707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621707 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.285 local terms energy: -186.967823 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -626.002114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.002114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.002114 (E_RNA) where: Base-Base interactions energy: -319.346 where: short stacking energy: -116.946 Base-Backbone interact. energy: 4.494 local terms energy: -194.150238 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -41.445 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -605.667964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.667964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.067964 (E_RNA) where: Base-Base interactions energy: -322.581 where: short stacking energy: -121.656 Base-Backbone interact. energy: -2.427 local terms energy: -169.059820 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -19.616 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -586.872731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.872731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.672731 (E_RNA) where: Base-Base interactions energy: -315.899 where: short stacking energy: -131.489 Base-Backbone interact. energy: 0.145 local terms energy: -164.918385 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -24.380 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: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -947.654287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.054287 (E_RNA) where: Base-Base interactions energy: -566.638 where: short stacking energy: -253.320 Base-Backbone interact. energy: -0.113 local terms energy: -260.303539 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -78.824 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -921.299766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.299766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.099766 (E_RNA) where: Base-Base interactions energy: -552.073 where: short stacking energy: -215.766 Base-Backbone interact. energy: -0.856 local terms energy: -253.170149 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -74.422 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: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -874.949601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.949601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.549601 (E_RNA) where: Base-Base interactions energy: -512.600 where: short stacking energy: -237.401 Base-Backbone interact. energy: 2.395 local terms energy: -242.344732 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -75.340 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: 173 Temperature: 1.050000 Total energy: -814.900804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.900804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.500804 (E_RNA) where: Base-Base interactions energy: -467.898 where: short stacking energy: -214.161 Base-Backbone interact. energy: -0.415 local terms energy: -233.187513 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -61.901 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: 173 Temperature: 1.100000 Total energy: -817.975422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.975422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.375422 (E_RNA) where: Base-Base interactions energy: -459.843 where: short stacking energy: -207.608 Base-Backbone interact. energy: 1.783 local terms energy: -239.315326 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -58.017 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: 173 Temperature: 1.150000 Total energy: -720.913519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.913519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.513519 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -170.385 Base-Backbone interact. energy: -1.112 local terms energy: -207.107059 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.968 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: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -681.669970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.669970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869970 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.422 local terms energy: -189.320956 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -647.288091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.288091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.288091 (E_RNA) where: Base-Base interactions energy: -356.840 where: short stacking energy: -158.539 Base-Backbone interact. energy: -2.137 local terms energy: -180.311126 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -35.115 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: 173 Temperature: 1.300000 Total energy: -607.978274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.978274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.778274 (E_RNA) where: Base-Base interactions energy: -335.977 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.633 local terms energy: -156.168070 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -21.874 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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -591.216624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216624 (E_RNA) where: Base-Base interactions energy: -307.158 where: short stacking energy: -122.705 Base-Backbone interact. energy: -1.001 local terms energy: -175.057876 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -18.935 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -926.915396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.915396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.515396 (E_RNA) where: Base-Base interactions energy: -536.036 where: short stacking energy: -224.269 Base-Backbone interact. energy: -0.381 local terms energy: -268.098990 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -74.838 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: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -928.881446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.881446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.481446 (E_RNA) where: Base-Base interactions energy: -546.940 where: short stacking energy: -232.589 Base-Backbone interact. energy: 1.907 local terms energy: -261.448234 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -73.858 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -850.929514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.929514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.529514 (E_RNA) where: Base-Base interactions energy: -478.612 where: short stacking energy: -231.687 Base-Backbone interact. energy: -0.009 local terms energy: -249.909298 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -75.486 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: 174 Temperature: 1.050000 Total energy: -814.732730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.732730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.132730 (E_RNA) where: Base-Base interactions energy: -457.268 where: short stacking energy: -195.212 Base-Backbone interact. energy: 1.011 local terms energy: -237.875722 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -60.387 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -806.878406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.878406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.878406 (E_RNA) where: Base-Base interactions energy: -481.279 where: short stacking energy: -204.428 Base-Backbone interact. energy: -1.017 local terms energy: -207.582598 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -763.682201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.682201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.082201 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -174.632 Base-Backbone interact. energy: -1.141 local terms energy: -208.814212 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -46.502 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -701.429932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.429932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.429932 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.432 local terms energy: -195.473610 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -651.104188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.104188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.504188 (E_RNA) where: Base-Base interactions energy: -366.578 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.197 local terms energy: -172.729111 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -38.698 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: 174 Temperature: 1.300000 Total energy: -603.040958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.040958 (E_RNA) where: Base-Base interactions energy: -324.501 where: short stacking energy: -114.978 Base-Backbone interact. energy: -1.564 local terms energy: -159.975848 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -12.920 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -583.655892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.655892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.055892 (E_RNA) where: Base-Base interactions energy: -302.382 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.303 local terms energy: -169.370748 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -20.133 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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -922.556704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.556704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.156704 (E_RNA) where: Base-Base interactions energy: -534.606 where: short stacking energy: -234.271 Base-Backbone interact. energy: -0.766 local terms energy: -264.784960 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -75.020 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: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -921.241414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.241414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.841414 (E_RNA) where: Base-Base interactions energy: -544.872 where: short stacking energy: -236.469 Base-Backbone interact. energy: -2.261 local terms energy: -251.708212 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -74.007 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -860.445828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.445828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.045828 (E_RNA) where: Base-Base interactions energy: -484.533 where: short stacking energy: -218.988 Base-Backbone interact. energy: 0.408 local terms energy: -253.921384 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -67.173 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -843.679774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.679774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.279774 (E_RNA) where: Base-Base interactions energy: -491.458 where: short stacking energy: -205.879 Base-Backbone interact. energy: -0.667 local terms energy: -229.154320 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -67.744 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -813.343548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.343548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.543548 (E_RNA) where: Base-Base interactions energy: -474.043 where: short stacking energy: -217.583 Base-Backbone interact. energy: 0.007 local terms energy: -220.507929 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -66.888 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: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -791.712492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.712492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.112492 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -183.989 Base-Backbone interact. energy: -0.209 local terms energy: -219.095012 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -54.632 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -682.390869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.390869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190869 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -145.624 Base-Backbone interact. energy: -0.323 local terms energy: -179.364283 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -30.270 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: 175 Temperature: 1.250000 Total energy: -651.007341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.007341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.007341 (E_RNA) where: Base-Base interactions energy: -341.122 where: short stacking energy: -135.104 Base-Backbone interact. energy: -2.510 local terms energy: -190.375157 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -23.661 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -629.015627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.015627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.215627 (E_RNA) where: Base-Base interactions energy: -327.722 where: short stacking energy: -132.466 Base-Backbone interact. energy: -2.889 local terms energy: -188.604041 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -31.803 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -606.438548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238548 (E_RNA) where: Base-Base interactions energy: -321.409 where: short stacking energy: -127.217 Base-Backbone interact. energy: -1.936 local terms energy: -176.892930 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -33.731 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -926.329026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.329026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.529026 (E_RNA) where: Base-Base interactions energy: -549.087 where: short stacking energy: -235.203 Base-Backbone interact. energy: 0.538 local terms energy: -258.980454 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -73.386 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: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -899.965217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.965217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.565217 (E_RNA) where: Base-Base interactions energy: -527.288 where: short stacking energy: -226.535 Base-Backbone interact. energy: -1.259 local terms energy: -249.017937 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -75.273 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -885.498759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.498759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.098759 (E_RNA) where: Base-Base interactions energy: -517.273 where: short stacking energy: -236.051 Base-Backbone interact. energy: -0.823 local terms energy: -245.003447 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -77.445 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -865.919408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.919408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.919408 (E_RNA) where: Base-Base interactions energy: -503.289 where: short stacking energy: -217.955 Base-Backbone interact. energy: -0.470 local terms energy: -245.160794 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -806.517014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.517014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.917014 (E_RNA) where: Base-Base interactions energy: -457.081 where: short stacking energy: -200.433 Base-Backbone interact. energy: -0.283 local terms energy: -228.552794 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -58.458 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: 176 Temperature: 1.150000 Total energy: -773.986943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.986943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.986943 (E_RNA) where: Base-Base interactions energy: -449.469 where: short stacking energy: -188.539 Base-Backbone interact. energy: 2.336 local terms energy: -209.853201 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -718.907803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.907803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707803 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.715 local terms energy: -198.924174 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -38.096 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: 176 Temperature: 1.250000 Total energy: -644.692468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.692468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.692468 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -144.243 Base-Backbone interact. energy: 1.436 local terms energy: -190.219799 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -36.304 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -636.337282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.337282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.737282 (E_RNA) where: Base-Base interactions energy: -354.636 where: short stacking energy: -138.711 Base-Backbone interact. energy: -1.023 local terms energy: -169.078540 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -28.218 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -614.022184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.022184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.622184 (E_RNA) where: Base-Base interactions energy: -347.047 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.088 local terms energy: -153.487514 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -943.271586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.271586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.671586 (E_RNA) where: Base-Base interactions energy: -561.917 where: short stacking energy: -232.719 Base-Backbone interact. energy: -1.402 local terms energy: -259.352656 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -73.878 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: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -889.691858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.691858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.291858 (E_RNA) where: Base-Base interactions energy: -525.518 where: short stacking energy: -229.576 Base-Backbone interact. energy: -0.599 local terms energy: -241.174610 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -70.405 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -877.761156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.761156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.161156 (E_RNA) where: Base-Base interactions energy: -505.862 where: short stacking energy: -228.558 Base-Backbone interact. energy: -1.181 local terms energy: -250.117488 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -69.646 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -839.641009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.641009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.041009 (E_RNA) where: Base-Base interactions energy: -486.401 where: short stacking energy: -207.852 Base-Backbone interact. energy: -2.284 local terms energy: -230.356569 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -66.615 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -764.364125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.364125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.964125 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -181.274 Base-Backbone interact. energy: -0.018 local terms energy: -205.273881 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -46.134 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -712.010302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.010302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210302 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.657 local terms energy: -206.319114 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -723.149270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.149270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549270 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.221 local terms energy: -193.656127 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -628.415743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.415743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.015743 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -145.979 Base-Backbone interact. energy: 0.150 local terms energy: -173.085306 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -26.279 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: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -623.418161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.418161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.018161 (E_RNA) where: Base-Base interactions energy: -326.401 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.957 local terms energy: -182.660387 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -27.605 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -599.239155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.839155 (E_RNA) where: Base-Base interactions energy: -332.695 where: short stacking energy: -145.277 Base-Backbone interact. energy: 0.784 local terms energy: -153.927877 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -934.503655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.503655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.103655 (E_RNA) where: Base-Base interactions energy: -542.004 where: short stacking energy: -229.485 Base-Backbone interact. energy: -1.378 local terms energy: -268.721660 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -76.670 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: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -901.522390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.522390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.922390 (E_RNA) where: Base-Base interactions energy: -511.570 where: short stacking energy: -227.513 Base-Backbone interact. energy: 0.823 local terms energy: -270.175182 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -74.062 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -870.001406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.001406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.401406 (E_RNA) where: Base-Base interactions energy: -490.658 where: short stacking energy: -224.701 Base-Backbone interact. energy: -0.142 local terms energy: -258.601096 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -858.225900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.225900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.825900 (E_RNA) where: Base-Base interactions energy: -476.836 where: short stacking energy: -218.635 Base-Backbone interact. energy: -1.673 local terms energy: -257.317553 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -74.862 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -721.418031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.418031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418031 (E_RNA) where: Base-Base interactions energy: -382.542 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.942 local terms energy: -220.933413 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -719.392629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.392629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792629 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.292 local terms energy: -199.632460 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -45.390 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -721.446640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.446640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846640 (E_RNA) where: Base-Base interactions energy: -404.800 where: short stacking energy: -173.240 Base-Backbone interact. energy: 2.903 local terms energy: -207.949113 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -44.807 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -649.665531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.665531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.665531 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.442 local terms energy: -182.561909 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -39.493 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: 178 Temperature: 1.300000 Total energy: -657.599432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.599432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.199432 (E_RNA) where: Base-Base interactions energy: -357.676 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.118 local terms energy: -186.406093 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -44.080 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -621.029449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.029449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629449 (E_RNA) where: Base-Base interactions energy: -350.071 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.972 local terms energy: -156.586031 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -931.860379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.860379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.260379 (E_RNA) where: Base-Base interactions energy: -556.882 where: short stacking energy: -229.591 Base-Backbone interact. energy: -0.222 local terms energy: -254.156292 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -69.452 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -900.548958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.548958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.748958 (E_RNA) where: Base-Base interactions energy: -518.011 where: short stacking energy: -240.886 Base-Backbone interact. energy: 0.855 local terms energy: -264.592778 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -74.767 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -856.862004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.862004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.462004 (E_RNA) where: Base-Base interactions energy: -484.741 where: short stacking energy: -226.335 Base-Backbone interact. energy: -0.068 local terms energy: -249.653330 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -65.916 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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -845.919827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.919827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.919827 (E_RNA) where: Base-Base interactions energy: -491.349 where: short stacking energy: -209.344 Base-Backbone interact. energy: -0.461 local terms energy: -237.109081 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -792.313683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.313683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.313683 (E_RNA) where: Base-Base interactions energy: -447.070 where: short stacking energy: -203.096 Base-Backbone interact. energy: -0.090 local terms energy: -228.153895 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -737.456864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.456864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856864 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -200.702 Base-Backbone interact. energy: -1.033 local terms energy: -210.690452 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -57.611 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -699.596295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.596295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.796295 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -165.851 Base-Backbone interact. energy: 0.220 local terms energy: -189.499971 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -635.848719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.848719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.248719 (E_RNA) where: Base-Base interactions energy: -348.134 where: short stacking energy: -155.218 Base-Backbone interact. energy: -3.409 local terms energy: -172.705837 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -38.440 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: 179 Temperature: 1.300000 Total energy: -634.487616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.487616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.687616 (E_RNA) where: Base-Base interactions energy: -333.513 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.216 local terms energy: -181.959284 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -25.167 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -596.142223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.142223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.542223 (E_RNA) where: Base-Base interactions energy: -313.886 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.706 local terms energy: -169.949957 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -28.603 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -940.399042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.399042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.799042 (E_RNA) where: Base-Base interactions energy: -554.889 where: short stacking energy: -239.286 Base-Backbone interact. energy: -1.552 local terms energy: -263.358136 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -72.948 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: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -894.153012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.153012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.553012 (E_RNA) where: Base-Base interactions energy: -518.034 where: short stacking energy: -233.714 Base-Backbone interact. energy: 0.835 local terms energy: -256.353398 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -74.460 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: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -860.136947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.136947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.536947 (E_RNA) where: Base-Base interactions energy: -494.996 where: short stacking energy: -210.732 Base-Backbone interact. energy: -0.876 local terms energy: -243.665648 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -852.827976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.827976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.427976 (E_RNA) where: Base-Base interactions energy: -494.837 where: short stacking energy: -211.963 Base-Backbone interact. energy: -1.004 local terms energy: -234.586820 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -71.257 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -824.640730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.640730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.040730 (E_RNA) where: Base-Base interactions energy: -463.877 where: short stacking energy: -184.942 Base-Backbone interact. energy: -0.744 local terms energy: -239.419792 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -60.379 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -722.807972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.807972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.407972 (E_RNA) where: Base-Base interactions energy: -388.879 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.601 local terms energy: -210.927256 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -47.808 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -677.895016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.895016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.895016 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -152.679 Base-Backbone interact. energy: -1.093 local terms energy: -179.478478 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -28.398 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -641.641346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.641346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.241346 (E_RNA) where: Base-Base interactions energy: -357.498 where: short stacking energy: -152.024 Base-Backbone interact. energy: -2.955 local terms energy: -167.788196 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -35.546 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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -579.189546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.789546 (E_RNA) where: Base-Base interactions energy: -300.646 where: short stacking energy: -112.961 Base-Backbone interact. energy: -1.121 local terms energy: -164.022652 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -22.125 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: 180 Temperature: 1.350000 Total energy: -580.290449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.290449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.890449 (E_RNA) where: Base-Base interactions energy: -304.348 where: short stacking energy: -118.214 Base-Backbone interact. energy: -1.248 local terms energy: -161.294863 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -918.647172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.647172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.047172 (E_RNA) where: Base-Base interactions energy: -533.342 where: short stacking energy: -238.842 Base-Backbone interact. energy: -0.360 local terms energy: -264.345743 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -78.715 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -891.920509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.920509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.520509 (E_RNA) where: Base-Base interactions energy: -523.985 where: short stacking energy: -223.306 Base-Backbone interact. energy: -1.719 local terms energy: -243.817003 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -67.656 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -888.634707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.634707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.234707 (E_RNA) where: Base-Base interactions energy: -514.173 where: short stacking energy: -239.988 Base-Backbone interact. energy: -0.401 local terms energy: -251.661151 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -75.777 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -836.802327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.802327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.202327 (E_RNA) where: Base-Base interactions energy: -474.551 where: short stacking energy: -195.937 Base-Backbone interact. energy: -0.604 local terms energy: -241.047316 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -66.580 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: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -783.735531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.735531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.935531 (E_RNA) where: Base-Base interactions energy: -448.176 where: short stacking energy: -193.233 Base-Backbone interact. energy: -0.827 local terms energy: -215.932969 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -55.334 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: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -727.544864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.544864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.744864 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.222 local terms energy: -202.586152 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -678.290409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.290409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.690409 (E_RNA) where: Base-Base interactions energy: -372.139 where: short stacking energy: -154.956 Base-Backbone interact. energy: 4.406 local terms energy: -198.956811 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -636.470754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.470754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.270754 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -141.034 Base-Backbone interact. energy: 0.074 local terms energy: -190.623295 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -29.009 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -612.771906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.771906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.771906 (E_RNA) where: Base-Base interactions energy: -337.897 where: short stacking energy: -134.247 Base-Backbone interact. energy: 2.216 local terms energy: -169.091097 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -24.396 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: 181 Temperature: 1.350000 Total energy: -586.701508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.701508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.701508 (E_RNA) where: Base-Base interactions energy: -329.427 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.976 local terms energy: -148.297963 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -31.232 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: 182 Temperature: 0.900000 Total energy: -911.347504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.347504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.947504 (E_RNA) where: Base-Base interactions energy: -540.810 where: short stacking energy: -244.900 Base-Backbone interact. energy: -0.708 local terms energy: -247.429922 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -70.620 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: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -932.852187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.852187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.052187 (E_RNA) where: Base-Base interactions energy: -548.653 where: short stacking energy: -246.973 Base-Backbone interact. energy: -1.176 local terms energy: -264.223370 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -79.407 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -872.703324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.703324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.303324 (E_RNA) where: Base-Base interactions energy: -514.926 where: short stacking energy: -222.477 Base-Backbone interact. energy: -0.496 local terms energy: -234.881208 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -69.071 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -896.170748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.170748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.370748 (E_RNA) where: Base-Base interactions energy: -524.163 where: short stacking energy: -235.884 Base-Backbone interact. energy: 2.146 local terms energy: -255.353815 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -74.944 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -742.416101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.416101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.016101 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -184.915 Base-Backbone interact. energy: 1.339 local terms energy: -222.761816 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -50.670 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -736.256712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.256712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.456712 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -195.155 Base-Backbone interact. energy: -0.805 local terms energy: -203.507445 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -650.215939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.215939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615939 (E_RNA) where: Base-Base interactions energy: -345.834 where: short stacking energy: -128.177 Base-Backbone interact. energy: 0.613 local terms energy: -193.394977 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -34.110 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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -687.456147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.456147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.856147 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -148.726 Base-Backbone interact. energy: -2.605 local terms energy: -187.029751 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -30.221 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: 182 Temperature: 1.300000 Total energy: -605.723998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.723998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.523998 (E_RNA) where: Base-Base interactions energy: -329.938 where: short stacking energy: -141.198 Base-Backbone interact. energy: 1.179 local terms energy: -170.765561 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -20.863 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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -590.050256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.050256 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -118.235 Base-Backbone interact. energy: -1.592 local terms energy: -162.831672 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -22.762 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: 183 Temperature: 0.900000 Total energy: -915.746553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.746553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.146553 (E_RNA) where: Base-Base interactions energy: -539.669 where: short stacking energy: -230.642 Base-Backbone interact. energy: -0.723 local terms energy: -254.755113 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -68.610 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: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -933.416902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.416902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.816902 (E_RNA) where: Base-Base interactions energy: -548.816 where: short stacking energy: -252.599 Base-Backbone interact. energy: 0.972 local terms energy: -264.972975 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -77.889 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -837.800970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.800970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.400970 (E_RNA) where: Base-Base interactions energy: -475.072 where: short stacking energy: -198.311 Base-Backbone interact. energy: 0.884 local terms energy: -241.213340 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -59.110 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -855.785696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.785696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.385696 (E_RNA) where: Base-Base interactions energy: -486.145 where: short stacking energy: -224.299 Base-Backbone interact. energy: 1.665 local terms energy: -248.905459 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -69.487 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -731.605111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.605111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.005111 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.276 local terms energy: -226.096761 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -41.358 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -737.691816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.691816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.091816 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -184.377 Base-Backbone interact. energy: -0.919 local terms energy: -216.393082 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -668.053517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.053517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253517 (E_RNA) where: Base-Base interactions energy: -364.439 where: short stacking energy: -169.897 Base-Backbone interact. energy: -1.489 local terms energy: -192.325120 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -649.472041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.472041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672041 (E_RNA) where: Base-Base interactions energy: -336.624 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.359 local terms energy: -202.688186 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -39.602 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -614.037154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.037154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.437154 (E_RNA) where: Base-Base interactions energy: -333.457 where: short stacking energy: -131.515 Base-Backbone interact. energy: 2.115 local terms energy: -171.096146 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -32.316 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -580.668574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.468574 (E_RNA) where: Base-Base interactions energy: -304.086 where: short stacking energy: -129.214 Base-Backbone interact. energy: 2.277 local terms energy: -163.659500 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -23.247 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: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -933.284029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.284029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.484029 (E_RNA) where: Base-Base interactions energy: -547.523 where: short stacking energy: -249.056 Base-Backbone interact. energy: -1.991 local terms energy: -264.970069 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -78.096 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -898.412874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.412874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.012874 (E_RNA) where: Base-Base interactions energy: -513.752 where: short stacking energy: -234.425 Base-Backbone interact. energy: -0.641 local terms energy: -261.620048 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -78.041 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: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -876.456882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.456882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.656882 (E_RNA) where: Base-Base interactions energy: -505.425 where: short stacking energy: -225.789 Base-Backbone interact. energy: 0.498 local terms energy: -252.730859 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -76.670 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -846.278718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.278718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.478718 (E_RNA) where: Base-Base interactions energy: -491.886 where: short stacking energy: -216.145 Base-Backbone interact. energy: -2.598 local terms energy: -232.994959 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -65.801 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -734.509111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.509111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109111 (E_RNA) where: Base-Base interactions energy: -386.857 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.733 local terms energy: -224.519330 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -45.496 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -737.942446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.942446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.542446 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -188.145 Base-Backbone interact. energy: -0.204 local terms energy: -206.928743 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -47.777 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -712.960184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.960184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760184 (E_RNA) where: Base-Base interactions energy: -379.627 where: short stacking energy: -166.168 Base-Backbone interact. energy: 0.560 local terms energy: -218.693975 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -37.587 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: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -649.041331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.041331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.241331 (E_RNA) where: Base-Base interactions energy: -356.087 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.939 local terms energy: -182.214674 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -39.190 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: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -612.594442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.594442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.394442 (E_RNA) where: Base-Base interactions energy: -309.032 where: short stacking energy: -122.202 Base-Backbone interact. energy: 1.706 local terms energy: -190.067846 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -22.661 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -565.264518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.064518 (E_RNA) where: Base-Base interactions energy: -295.852 where: short stacking energy: -122.574 Base-Backbone interact. energy: -1.871 local terms energy: -161.341456 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -27.345 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -943.629067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.629067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.229067 (E_RNA) where: Base-Base interactions energy: -547.440 where: short stacking energy: -255.087 Base-Backbone interact. energy: -1.693 local terms energy: -272.095617 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -81.194 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -898.421206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.421206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.821206 (E_RNA) where: Base-Base interactions energy: -523.228 where: short stacking energy: -223.733 Base-Backbone interact. energy: -0.194 local terms energy: -254.398803 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -70.972 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: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -856.776648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.776648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.176648 (E_RNA) where: Base-Base interactions energy: -495.168 where: short stacking energy: -217.192 Base-Backbone interact. energy: -0.308 local terms energy: -240.701295 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -859.692894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.692894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.892894 (E_RNA) where: Base-Base interactions energy: -501.225 where: short stacking energy: -229.495 Base-Backbone interact. energy: 0.447 local terms energy: -240.115110 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -63.099 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -758.967258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.967258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.367258 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -179.666 Base-Backbone interact. energy: -0.382 local terms energy: -221.490320 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -54.496 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -700.065681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.065681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865681 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.493 local terms energy: -199.093267 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -721.670359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.670359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.670359 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -174.012 Base-Backbone interact. energy: 0.791 local terms energy: -215.422348 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -45.990 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -611.161161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.161161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.161161 (E_RNA) where: Base-Base interactions energy: -314.170 where: short stacking energy: -139.320 Base-Backbone interact. energy: 0.479 local terms energy: -180.469986 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -20.487 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: 185 Temperature: 1.300000 Total energy: -613.975410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.975410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.975410 (E_RNA) where: Base-Base interactions energy: -329.597 where: short stacking energy: -140.547 Base-Backbone interact. energy: -2.526 local terms energy: -173.852722 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -32.388 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -585.018063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.018063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.418063 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -126.074 Base-Backbone interact. energy: -2.206 local terms energy: -158.446970 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -31.544 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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -933.322871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.322871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.122871 (E_RNA) where: Base-Base interactions energy: -545.061 where: short stacking energy: -238.533 Base-Backbone interact. energy: -1.077 local terms energy: -271.985014 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -74.468 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -899.746394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.746394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.346394 (E_RNA) where: Base-Base interactions energy: -538.364 where: short stacking energy: -229.801 Base-Backbone interact. energy: -0.962 local terms energy: -238.020367 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -69.795 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -872.616002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.616002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.216002 (E_RNA) where: Base-Base interactions energy: -503.330 where: short stacking energy: -220.745 Base-Backbone interact. energy: 3.238 local terms energy: -250.123624 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -66.193 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -841.645884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.645884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.045884 (E_RNA) where: Base-Base interactions energy: -488.040 where: short stacking energy: -214.587 Base-Backbone interact. energy: -1.644 local terms energy: -231.362359 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -63.999 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -744.731533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.731533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.131533 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -187.190 Base-Backbone interact. energy: -2.384 local terms energy: -200.094280 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -48.809 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: 186 Temperature: 1.150000 Total energy: -725.877983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.877983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.877983 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -187.478 Base-Backbone interact. energy: -0.693 local terms energy: -198.305224 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -641.618740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.618740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.818740 (E_RNA) where: Base-Base interactions energy: -346.554 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.894 local terms energy: -175.370466 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -659.062355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.062355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862355 (E_RNA) where: Base-Base interactions energy: -352.754 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.088 local terms energy: -191.020744 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -44.104 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -597.888326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.888326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.488326 (E_RNA) where: Base-Base interactions energy: -317.683 where: short stacking energy: -112.878 Base-Backbone interact. energy: -1.713 local terms energy: -165.092408 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -18.138 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: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -579.745445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.545445 (E_RNA) where: Base-Base interactions energy: -305.215 where: short stacking energy: -112.683 Base-Backbone interact. energy: -1.947 local terms energy: -157.383998 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -22.133 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -940.827116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.827116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.827116 (E_RNA) where: Base-Base interactions energy: -555.382 where: short stacking energy: -245.492 Base-Backbone interact. energy: -1.227 local terms energy: -267.217364 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -76.349 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -893.605983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.605983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.205983 (E_RNA) where: Base-Base interactions energy: -525.793 where: short stacking energy: -227.259 Base-Backbone interact. energy: -1.875 local terms energy: -243.537256 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -65.382 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -832.481610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.481610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.081610 (E_RNA) where: Base-Base interactions energy: -472.005 where: short stacking energy: -209.779 Base-Backbone interact. energy: 0.072 local terms energy: -238.148839 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -64.020 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: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -867.727332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.727332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.127332 (E_RNA) where: Base-Base interactions energy: -509.360 where: short stacking energy: -226.821 Base-Backbone interact. energy: -0.549 local terms energy: -237.217982 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -62.673 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -728.350698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.350698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.550698 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -173.217 Base-Backbone interact. energy: 0.287 local terms energy: -196.960978 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -35.686 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -781.979206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.979206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.379206 (E_RNA) where: Base-Base interactions energy: -442.479 where: short stacking energy: -194.235 Base-Backbone interact. energy: 0.706 local terms energy: -219.606063 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -56.532 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: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -667.709543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.709543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109543 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -159.142 Base-Backbone interact. energy: -1.163 local terms energy: -165.089220 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -685.555995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.555995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355995 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.357 local terms energy: -201.942502 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -49.740 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: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -606.598135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998135 (E_RNA) where: Base-Base interactions energy: -317.811 where: short stacking energy: -130.889 Base-Backbone interact. energy: -0.439 local terms energy: -176.748658 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -23.971 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: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -617.136025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.136025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.936025 (E_RNA) where: Base-Base interactions energy: -328.880 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.147 local terms energy: -172.909443 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -31.349 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -936.325519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.325519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.925519 (E_RNA) where: Base-Base interactions energy: -544.379 where: short stacking energy: -246.162 Base-Backbone interact. energy: -1.053 local terms energy: -268.493819 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -74.803 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -883.326723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.326723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.526723 (E_RNA) where: Base-Base interactions energy: -506.493 where: short stacking energy: -212.544 Base-Backbone interact. energy: -0.549 local terms energy: -257.485479 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -69.556 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -862.513469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.513469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.913469 (E_RNA) where: Base-Base interactions energy: -501.625 where: short stacking energy: -199.856 Base-Backbone interact. energy: -3.484 local terms energy: -236.804738 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -824.758192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.758192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.158192 (E_RNA) where: Base-Base interactions energy: -467.655 where: short stacking energy: -218.723 Base-Backbone interact. energy: 1.822 local terms energy: -238.325844 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -65.955 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: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -793.877893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.877893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.477893 (E_RNA) where: Base-Base interactions energy: -451.058 where: short stacking energy: -201.247 Base-Backbone interact. energy: -0.670 local terms energy: -219.750220 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -61.043 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: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -737.295133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.295133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.495133 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.123 local terms energy: -205.566639 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -695.731559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.731559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931559 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.460 local terms energy: -210.350067 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -51.318 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: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -650.480538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.480538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.680538 (E_RNA) where: Base-Base interactions energy: -354.655 where: short stacking energy: -144.528 Base-Backbone interact. energy: -0.265 local terms energy: -176.760873 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -34.546 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: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -644.832282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.832282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.632282 (E_RNA) where: Base-Base interactions energy: -342.546 where: short stacking energy: -153.832 Base-Backbone interact. energy: 0.210 local terms energy: -187.295379 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -33.418 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -553.997277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.997277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.997277 (E_RNA) where: Base-Base interactions energy: -285.640 where: short stacking energy: -123.148 Base-Backbone interact. energy: -1.959 local terms energy: -167.398944 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -22.055 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: 189 Temperature: 0.900000 Total energy: -929.959607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.959607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.559607 (E_RNA) where: Base-Base interactions energy: -552.439 where: short stacking energy: -230.416 Base-Backbone interact. energy: 0.050 local terms energy: -255.170172 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -76.010 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: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -882.429788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.429788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.029788 (E_RNA) where: Base-Base interactions energy: -506.080 where: short stacking energy: -212.535 Base-Backbone interact. energy: -0.177 local terms energy: -253.773263 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -69.431 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -876.527699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.527699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.127699 (E_RNA) where: Base-Base interactions energy: -510.505 where: short stacking energy: -211.289 Base-Backbone interact. energy: -2.329 local terms energy: -241.293480 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -63.759 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -851.173463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.173463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.373463 (E_RNA) where: Base-Base interactions energy: -503.649 where: short stacking energy: -234.277 Base-Backbone interact. energy: 0.270 local terms energy: -228.994295 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -69.324 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -783.058873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.058873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.458873 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -199.041 Base-Backbone interact. energy: 0.247 local terms energy: -229.048029 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -53.533 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -725.245660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.245660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845660 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -156.528 Base-Backbone interact. energy: -1.578 local terms energy: -199.787142 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -45.451 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -702.578228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.578228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778228 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.999 local terms energy: -214.246051 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -628.185591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.185591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385591 (E_RNA) where: Base-Base interactions energy: -353.228 where: short stacking energy: -135.706 Base-Backbone interact. energy: -1.320 local terms energy: -163.837298 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -29.521 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -639.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.459416 (E_RNA) where: Base-Base interactions energy: -333.892 where: short stacking energy: -135.667 Base-Backbone interact. energy: -1.098 local terms energy: -198.468968 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -33.888 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -515.167759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.167759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.967759 (E_RNA) where: Base-Base interactions energy: -247.961 where: short stacking energy: -91.676 Base-Backbone interact. energy: -1.048 local terms energy: -168.957933 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -18.053 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: 190 Temperature: 0.900000 Total energy: -918.596239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.596239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.196239 (E_RNA) where: Base-Base interactions energy: -542.897 where: short stacking energy: -250.801 Base-Backbone interact. energy: -0.537 local terms energy: -252.762360 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -68.715 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -863.302917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.302917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.902917 (E_RNA) where: Base-Base interactions energy: -492.276 where: short stacking energy: -219.501 Base-Backbone interact. energy: 0.830 local terms energy: -249.456391 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -61.959 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -845.894672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.894672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.294672 (E_RNA) where: Base-Base interactions energy: -486.991 where: short stacking energy: -211.902 Base-Backbone interact. energy: 0.718 local terms energy: -239.021537 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -859.780231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.780231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.180231 (E_RNA) where: Base-Base interactions energy: -492.741 where: short stacking energy: -243.322 Base-Backbone interact. energy: -0.795 local terms energy: -245.644749 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -70.196 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -749.902688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.902688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.502688 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -180.473 Base-Backbone interact. energy: 0.786 local terms energy: -215.937796 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -51.684 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -721.504845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.504845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304845 (E_RNA) where: Base-Base interactions energy: -404.135 where: short stacking energy: -158.416 Base-Backbone interact. energy: -1.873 local terms energy: -200.296753 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -701.319641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.319641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719641 (E_RNA) where: Base-Base interactions energy: -376.801 where: short stacking energy: -168.822 Base-Backbone interact. energy: 2.097 local terms energy: -206.015570 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -634.934225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.934225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.734225 (E_RNA) where: Base-Base interactions energy: -337.219 where: short stacking energy: -137.666 Base-Backbone interact. energy: -1.793 local terms energy: -180.722604 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -25.261 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: 190 Temperature: 1.300000 Total energy: -593.361231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.961231 (E_RNA) where: Base-Base interactions energy: -317.677 where: short stacking energy: -141.081 Base-Backbone interact. energy: 1.160 local terms energy: -172.444219 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -33.345 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: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -537.711679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.711679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.511679 (E_RNA) where: Base-Base interactions energy: -291.770 where: short stacking energy: -127.338 Base-Backbone interact. energy: 0.485 local terms energy: -158.227243 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -22.361 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: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -931.705021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.705021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.305021 (E_RNA) where: Base-Base interactions energy: -544.231 where: short stacking energy: -241.605 Base-Backbone interact. energy: -0.315 local terms energy: -264.759027 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -75.659 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -876.024029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.024029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.424029 (E_RNA) where: Base-Base interactions energy: -505.020 where: short stacking energy: -222.085 Base-Backbone interact. energy: -1.102 local terms energy: -249.302664 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -73.320 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: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -854.662475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.662475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.062475 (E_RNA) where: Base-Base interactions energy: -498.370 where: short stacking energy: -202.092 Base-Backbone interact. energy: -0.276 local terms energy: -235.416967 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -850.570931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.570931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.970931 (E_RNA) where: Base-Base interactions energy: -496.291 where: short stacking energy: -221.874 Base-Backbone interact. energy: -0.557 local terms energy: -233.123014 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -66.824 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -746.872626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.872626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.872626 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -185.137 Base-Backbone interact. energy: -2.500 local terms energy: -219.271577 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -715.246997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.246997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.646997 (E_RNA) where: Base-Base interactions energy: -389.286 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.767 local terms energy: -204.594194 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -49.837 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -689.348624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.348624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348624 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -160.322 Base-Backbone interact. energy: -1.453 local terms energy: -188.220618 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -30.687 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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -617.274804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.274804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.474804 (E_RNA) where: Base-Base interactions energy: -330.414 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.214 local terms energy: -176.847303 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -33.179 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -617.888171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.888171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.088171 (E_RNA) where: Base-Base interactions energy: -306.946 where: short stacking energy: -129.778 Base-Backbone interact. energy: 0.241 local terms energy: -201.382492 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -33.299 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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -554.348819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.148819 (E_RNA) where: Base-Base interactions energy: -276.336 where: short stacking energy: -120.255 Base-Backbone interact. energy: 5.217 local terms energy: -186.030036 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -35.359 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: 192 Temperature: 0.900000 Total energy: -921.148234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.148234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.548234 (E_RNA) where: Base-Base interactions energy: -534.954 where: short stacking energy: -230.623 Base-Backbone interact. energy: -1.828 local terms energy: -263.766340 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -70.407 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: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -879.876976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.876976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.276976 (E_RNA) where: Base-Base interactions energy: -497.037 where: short stacking energy: -214.742 Base-Backbone interact. energy: -1.768 local terms energy: -260.472750 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -65.431 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: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -870.228084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.228084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.628084 (E_RNA) where: Base-Base interactions energy: -510.529 where: short stacking energy: -212.812 Base-Backbone interact. energy: -0.596 local terms energy: -238.503529 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -61.720 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -826.830825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.830825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.430825 (E_RNA) where: Base-Base interactions energy: -467.449 where: short stacking energy: -210.355 Base-Backbone interact. energy: -1.098 local terms energy: -235.883748 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -66.566 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -729.107478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.107478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.707478 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -181.878 Base-Backbone interact. energy: 0.048 local terms energy: -220.143887 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -718.563367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.563367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.763367 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -185.215 Base-Backbone interact. energy: 0.290 local terms energy: -211.608600 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -715.655416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.655416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855416 (E_RNA) where: Base-Base interactions energy: -407.817 where: short stacking energy: -173.987 Base-Backbone interact. energy: 1.228 local terms energy: -199.266525 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -615.323783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.323783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.923783 (E_RNA) where: Base-Base interactions energy: -312.005 where: short stacking energy: -134.463 Base-Backbone interact. energy: -1.171 local terms energy: -197.747884 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -33.322 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -611.067218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.467218 (E_RNA) where: Base-Base interactions energy: -332.474 where: short stacking energy: -143.599 Base-Backbone interact. energy: -1.747 local terms energy: -165.245961 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -26.394 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -499.028006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.828006 (E_RNA) where: Base-Base interactions energy: -246.313 where: short stacking energy: -102.572 Base-Backbone interact. energy: -2.505 local terms energy: -162.009958 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -13.752 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -930.863654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.863654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.463654 (E_RNA) where: Base-Base interactions energy: -545.197 where: short stacking energy: -241.360 Base-Backbone interact. energy: -0.890 local terms energy: -262.375954 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -71.847 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: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -883.223450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.223450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.223450 (E_RNA) where: Base-Base interactions energy: -515.855 where: short stacking energy: -213.318 Base-Backbone interact. energy: -0.918 local terms energy: -249.450058 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -74.236 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: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -853.476251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.476251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.876251 (E_RNA) where: Base-Base interactions energy: -481.069 where: short stacking energy: -211.151 Base-Backbone interact. energy: -0.688 local terms energy: -251.119040 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -72.114 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -850.070763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.070763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.070763 (E_RNA) where: Base-Base interactions energy: -508.795 where: short stacking energy: -226.760 Base-Backbone interact. energy: -0.555 local terms energy: -223.720796 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -727.696705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.696705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.096705 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -190.395 Base-Backbone interact. energy: -1.189 local terms energy: -223.437415 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -53.458 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: 193 Temperature: 1.150000 Total energy: -728.224316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.224316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824316 (E_RNA) where: Base-Base interactions energy: -386.509 where: short stacking energy: -162.528 Base-Backbone interact. energy: -1.009 local terms energy: -218.306265 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -56.108 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -718.880881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.880881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280881 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.492 local terms energy: -192.721093 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -41.601 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -631.843945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.843945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.443945 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.939 local terms energy: -183.038404 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -27.279 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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -609.452409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052409 (E_RNA) where: Base-Base interactions energy: -312.348 where: short stacking energy: -129.197 Base-Backbone interact. energy: -2.150 local terms energy: -181.554343 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -35.675 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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -510.641155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.641155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.041155 (E_RNA) where: Base-Base interactions energy: -259.188 where: short stacking energy: -120.210 Base-Backbone interact. energy: 0.091 local terms energy: -166.945070 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -17.825 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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -929.221086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.221086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.421086 (E_RNA) where: Base-Base interactions energy: -535.752 where: short stacking energy: -239.411 Base-Backbone interact. energy: -2.285 local terms energy: -272.384683 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -73.050 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: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -903.392668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.392668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.992668 (E_RNA) where: Base-Base interactions energy: -524.451 where: short stacking energy: -240.023 Base-Backbone interact. energy: -1.323 local terms energy: -255.219087 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -72.884 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -848.602281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.602281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.002281 (E_RNA) where: Base-Base interactions energy: -498.080 where: short stacking energy: -217.242 Base-Backbone interact. energy: -0.522 local terms energy: -229.400418 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -73.152 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -823.337413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.337413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.937413 (E_RNA) where: Base-Base interactions energy: -476.952 where: short stacking energy: -211.390 Base-Backbone interact. energy: -0.124 local terms energy: -223.861250 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -65.316 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -756.947881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.947881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.947881 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -182.218 Base-Backbone interact. energy: -0.890 local terms energy: -232.759305 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -724.195901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.195901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.795901 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -187.284 Base-Backbone interact. energy: -0.937 local terms energy: -209.594442 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -685.285155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.285155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.885155 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.552 local terms energy: -204.462736 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -678.170560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.170560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170560 (E_RNA) where: Base-Base interactions energy: -376.201 where: short stacking energy: -138.543 Base-Backbone interact. energy: -1.184 local terms energy: -183.785920 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -32.491 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: 194 Temperature: 1.300000 Total energy: -542.942684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.942684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.342684 (E_RNA) where: Base-Base interactions energy: -273.360 where: short stacking energy: -109.001 Base-Backbone interact. energy: -1.258 local terms energy: -165.725136 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -23.200 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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -595.583001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.783001 (E_RNA) where: Base-Base interactions energy: -323.802 where: short stacking energy: -122.500 Base-Backbone interact. energy: 3.255 local terms energy: -165.235704 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -21.541 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: 195 Temperature: 0.900000 Total energy: -914.424701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.424701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.824701 (E_RNA) where: Base-Base interactions energy: -534.662 where: short stacking energy: -222.731 Base-Backbone interact. energy: -1.110 local terms energy: -258.053585 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -72.666 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: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -858.571019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.571019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.771019 (E_RNA) where: Base-Base interactions energy: -484.384 where: short stacking energy: -221.400 Base-Backbone interact. energy: 0.074 local terms energy: -255.461917 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -67.484 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -890.053982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.053982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.653982 (E_RNA) where: Base-Base interactions energy: -514.179 where: short stacking energy: -243.387 Base-Backbone interact. energy: -0.361 local terms energy: -253.113980 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -74.114 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -753.637853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.637853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.037853 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -191.869 Base-Backbone interact. energy: -0.121 local terms energy: -213.388060 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -53.833 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -745.512739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.512739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.912739 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -188.409 Base-Backbone interact. energy: -0.167 local terms energy: -214.183703 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -56.364 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -684.258941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.258941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.058941 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -165.983 Base-Backbone interact. energy: -1.063 local terms energy: -204.836472 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -712.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579458 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -173.112 Base-Backbone interact. energy: -1.391 local terms energy: -209.359800 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -632.491787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.491787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.891787 (E_RNA) where: Base-Base interactions energy: -326.910 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.462 local terms energy: -184.519348 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -30.854 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -532.941688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.941688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.141688 (E_RNA) where: Base-Base interactions energy: -264.064 where: short stacking energy: -113.044 Base-Backbone interact. energy: -0.474 local terms energy: -176.604252 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -18.110 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -593.080202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.080202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.880202 (E_RNA) where: Base-Base interactions energy: -310.781 where: short stacking energy: -132.177 Base-Backbone interact. energy: -1.730 local terms energy: -174.368794 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -27.721 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: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -917.065558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.065558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.265558 (E_RNA) where: Base-Base interactions energy: -549.241 where: short stacking energy: -228.239 Base-Backbone interact. energy: 1.145 local terms energy: -250.170022 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -68.978 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -868.242946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.242946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.842946 (E_RNA) where: Base-Base interactions energy: -502.316 where: short stacking energy: -215.498 Base-Backbone interact. energy: 0.362 local terms energy: -243.889507 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -62.355 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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -885.733758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.733758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.133758 (E_RNA) where: Base-Base interactions energy: -505.595 where: short stacking energy: -219.719 Base-Backbone interact. energy: -0.746 local terms energy: -258.792139 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -775.817305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.817305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.417305 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -196.297 Base-Backbone interact. energy: -1.021 local terms energy: -213.246647 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -63.343 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: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -698.514769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.514769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.314769 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -176.216 Base-Backbone interact. energy: -1.100 local terms energy: -185.003397 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -746.569864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.569864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.769864 (E_RNA) where: Base-Base interactions energy: -413.976 where: short stacking energy: -178.956 Base-Backbone interact. energy: -0.274 local terms energy: -213.519628 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -704.244675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.244675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644675 (E_RNA) where: Base-Base interactions energy: -369.503 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.151 local terms energy: -213.990668 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -637.650991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.650991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.850991 (E_RNA) where: Base-Base interactions energy: -346.677 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.300 local terms energy: -180.873717 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -38.459 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: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -602.243369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.243369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.043369 (E_RNA) where: Base-Base interactions energy: -314.843 where: short stacking energy: -133.690 Base-Backbone interact. energy: 0.296 local terms energy: -172.496643 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -21.640 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -510.931371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.731371 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.947 local terms energy: -161.960399 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -23.479 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: 197 Temperature: 0.900000 Total energy: -930.303434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.303434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.903434 (E_RNA) where: Base-Base interactions energy: -541.600 where: short stacking energy: -240.598 Base-Backbone interact. energy: -0.711 local terms energy: -265.591540 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -76.950 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: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -880.233453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.233453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.833453 (E_RNA) where: Base-Base interactions energy: -498.691 where: short stacking energy: -232.601 Base-Backbone interact. energy: -0.156 local terms energy: -258.986229 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -73.643 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -859.087121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.087121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.087121 (E_RNA) where: Base-Base interactions energy: -488.201 where: short stacking energy: -224.262 Base-Backbone interact. energy: -0.355 local terms energy: -253.530468 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -61.852 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -793.779334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.779334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.979334 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -199.692 Base-Backbone interact. energy: -1.851 local terms energy: -228.057838 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -63.095 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -711.104923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.104923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704923 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -174.756 Base-Backbone interact. energy: 1.945 local terms energy: -197.304798 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -36.029 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: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -730.401490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.401490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.801490 (E_RNA) where: Base-Base interactions energy: -386.457 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.839 local terms energy: -222.505175 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -50.113 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: 197 Temperature: 1.200000 Total energy: -675.904138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.904138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304138 (E_RNA) where: Base-Base interactions energy: -363.330 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.898 local terms energy: -191.075977 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -622.408153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.408153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.208153 (E_RNA) where: Base-Base interactions energy: -322.806 where: short stacking energy: -134.541 Base-Backbone interact. energy: -1.011 local terms energy: -183.390953 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -24.944 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -614.392551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.392551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.792551 (E_RNA) where: Base-Base interactions energy: -341.298 where: short stacking energy: -136.194 Base-Backbone interact. energy: -2.144 local terms energy: -159.350955 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -23.376 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -559.616367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.616367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.816367 (E_RNA) where: Base-Base interactions energy: -312.494 where: short stacking energy: -126.815 Base-Backbone interact. energy: 0.959 local terms energy: -138.281824 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -27.898 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: 198 Temperature: 0.900000 Total energy: -923.036349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.036349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.636349 (E_RNA) where: Base-Base interactions energy: -526.235 where: short stacking energy: -228.247 Base-Backbone interact. energy: -1.243 local terms energy: -273.158378 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -78.360 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -896.305227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.305227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.905227 (E_RNA) where: Base-Base interactions energy: -517.582 where: short stacking energy: -235.641 Base-Backbone interact. energy: -0.449 local terms energy: -255.873834 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -75.646 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -886.963940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.963940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.563940 (E_RNA) where: Base-Base interactions energy: -507.495 where: short stacking energy: -227.918 Base-Backbone interact. energy: 1.323 local terms energy: -258.391356 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -71.493 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -781.729489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.729489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.329489 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -205.763 Base-Backbone interact. energy: 0.368 local terms energy: -229.994154 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -69.535 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: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -756.129036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.129036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.529036 (E_RNA) where: Base-Base interactions energy: -401.571 where: short stacking energy: -170.992 Base-Backbone interact. energy: -1.175 local terms energy: -232.783368 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -52.403 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -671.558472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.558472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358472 (E_RNA) where: Base-Base interactions energy: -362.200 where: short stacking energy: -153.983 Base-Backbone interact. energy: -1.086 local terms energy: -193.072622 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -705.332650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.332650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.532650 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.794 local terms energy: -204.861448 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -624.287364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.287364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.487364 (E_RNA) where: Base-Base interactions energy: -320.895 where: short stacking energy: -134.649 Base-Backbone interact. energy: -3.387 local terms energy: -190.205231 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -27.410 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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -622.475395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.475395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.475395 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.607 local terms energy: -180.224214 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -30.460 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: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -575.996777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.796777 (E_RNA) where: Base-Base interactions energy: -294.188 where: short stacking energy: -118.185 Base-Backbone interact. energy: 6.045 local terms energy: -172.653490 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -21.780 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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -938.275803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.275803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.875803 (E_RNA) where: Base-Base interactions energy: -544.743 where: short stacking energy: -235.748 Base-Backbone interact. energy: -0.134 local terms energy: -270.998862 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -79.321 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -874.368187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.368187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.968187 (E_RNA) where: Base-Base interactions energy: -506.125 where: short stacking energy: -227.450 Base-Backbone interact. energy: -0.408 local terms energy: -254.435356 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -68.072 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: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -836.742256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.742256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.942256 (E_RNA) where: Base-Base interactions energy: -466.627 where: short stacking energy: -208.399 Base-Backbone interact. energy: -0.578 local terms energy: -250.736743 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -791.152969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.152969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.552969 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -205.540 Base-Backbone interact. energy: -0.263 local terms energy: -220.481854 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -54.947 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -763.508791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.508791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.708791 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -179.152 Base-Backbone interact. energy: -3.854 local terms energy: -227.610943 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -49.760 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -697.231608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.231608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631608 (E_RNA) where: Base-Base interactions energy: -367.694 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.327 local terms energy: -208.610008 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -43.620 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -621.260575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.260575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.060575 (E_RNA) where: Base-Base interactions energy: -340.649 where: short stacking energy: -152.004 Base-Backbone interact. energy: 2.325 local terms energy: -167.737125 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -29.890 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -647.382485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.382485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.582485 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.580 local terms energy: -170.918572 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -34.024 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: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -613.053264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.053264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.453264 (E_RNA) where: Base-Base interactions energy: -317.853 where: short stacking energy: -136.682 Base-Backbone interact. energy: -2.991 local terms energy: -180.609295 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -29.282 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -618.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.073052 (E_RNA) where: Base-Base interactions energy: -335.887 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.166 local terms energy: -165.019742 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -32.111 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: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -934.097237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.097237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.697237 (E_RNA) where: Base-Base interactions energy: -540.690 where: short stacking energy: -238.461 Base-Backbone interact. energy: -0.707 local terms energy: -270.300518 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -75.253 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -871.087917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.087917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.487917 (E_RNA) where: Base-Base interactions energy: -499.352 where: short stacking energy: -216.583 Base-Backbone interact. energy: -0.387 local terms energy: -250.749419 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -66.430 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: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -845.987647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.987647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.387647 (E_RNA) where: Base-Base interactions energy: -480.618 where: short stacking energy: -217.404 Base-Backbone interact. energy: -1.008 local terms energy: -243.761368 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -750.081827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.081827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.281827 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -184.429 Base-Backbone interact. energy: -0.283 local terms energy: -221.086484 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -49.648 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -750.677509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.677509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.277509 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -183.220 Base-Backbone interact. energy: -0.491 local terms energy: -234.905952 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -62.150 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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -706.714384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.714384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114384 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -174.316 Base-Backbone interact. energy: -1.388 local terms energy: -207.017207 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -46.598 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -645.991602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.991602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591602 (E_RNA) where: Base-Base interactions energy: -336.959 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.815 local terms energy: -194.817985 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -623.701986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.701986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901986 (E_RNA) where: Base-Base interactions energy: -353.130 where: short stacking energy: -140.959 Base-Backbone interact. energy: -1.846 local terms energy: -149.925310 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -28.199 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: 200 Temperature: 1.300000 Total energy: -627.136023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.136023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.536023 (E_RNA) where: Base-Base interactions energy: -337.593 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.413 local terms energy: -177.530178 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -18.270 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: 200 Temperature: 1.350000 Total energy: -619.349199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.349199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.749199 (E_RNA) where: Base-Base interactions energy: -351.410 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.483 local terms energy: -146.855653 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -25.250 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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -936.429157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.429157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.029157 (E_RNA) where: Base-Base interactions energy: -544.507 where: short stacking energy: -240.692 Base-Backbone interact. energy: -0.121 local terms energy: -269.400955 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -74.653 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: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -876.570317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.570317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.170317 (E_RNA) where: Base-Base interactions energy: -503.657 where: short stacking energy: -215.688 Base-Backbone interact. energy: -0.905 local terms energy: -249.608274 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -70.490 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -856.615026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.615026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.215026 (E_RNA) where: Base-Base interactions energy: -482.195 where: short stacking energy: -211.485 Base-Backbone interact. energy: -1.413 local terms energy: -250.607059 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -67.492 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -756.675693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.675693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.075693 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -186.873 Base-Backbone interact. energy: -1.806 local terms energy: -207.162963 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -44.872 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -759.554338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.554338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.554338 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -196.846 Base-Backbone interact. energy: -0.297 local terms energy: -231.429650 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -669.083065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.083065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.483065 (E_RNA) where: Base-Base interactions energy: -354.793 where: short stacking energy: -146.473 Base-Backbone interact. energy: -1.512 local terms energy: -201.177514 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -671.710232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.710232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.710232 (E_RNA) where: Base-Base interactions energy: -353.686 where: short stacking energy: -158.973 Base-Backbone interact. energy: -1.678 local terms energy: -199.346381 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -44.020 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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -639.852816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.852816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.852816 (E_RNA) where: Base-Base interactions energy: -343.518 where: short stacking energy: -144.630 Base-Backbone interact. energy: 0.066 local terms energy: -179.401125 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -28.954 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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -610.218759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.218759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418759 (E_RNA) where: Base-Base interactions energy: -329.671 where: short stacking energy: -119.706 Base-Backbone interact. energy: 0.344 local terms energy: -171.091643 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -25.385 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: 201 Temperature: 1.350000 Total energy: -599.091340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.891340 (E_RNA) where: Base-Base interactions energy: -336.766 where: short stacking energy: -151.775 Base-Backbone interact. energy: -2.608 local terms energy: -153.518095 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -34.667 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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -945.442123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.042123 (E_RNA) where: Base-Base interactions energy: -545.644 where: short stacking energy: -245.166 Base-Backbone interact. energy: -0.185 local terms energy: -277.213080 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -76.173 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: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -870.210732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.210732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.410732 (E_RNA) where: Base-Base interactions energy: -498.896 where: short stacking energy: -220.431 Base-Backbone interact. energy: 0.729 local terms energy: -253.243866 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -72.116 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: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -848.931910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.931910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.131910 (E_RNA) where: Base-Base interactions energy: -490.023 where: short stacking energy: -213.377 Base-Backbone interact. energy: 0.589 local terms energy: -240.698201 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -775.003044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.003044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.803044 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -198.339 Base-Backbone interact. energy: 0.907 local terms energy: -242.657170 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -757.747632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.747632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.347632 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -190.355 Base-Backbone interact. energy: -1.344 local terms energy: -205.978296 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -51.501 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -679.978437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.978437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.778437 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.095 local terms energy: -207.524745 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -705.522652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.522652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322652 (E_RNA) where: Base-Base interactions energy: -384.151 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.264 local terms energy: -205.908010 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -43.191 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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -670.644430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.644430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844430 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.959 local terms energy: -201.900466 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -40.051 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: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -609.845176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.845176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645176 (E_RNA) where: Base-Base interactions energy: -335.965 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.033 local terms energy: -167.647749 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -38.691 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: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -585.796023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.796023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.196023 (E_RNA) where: Base-Base interactions energy: -302.152 where: short stacking energy: -112.577 Base-Backbone interact. energy: -1.253 local terms energy: -170.791207 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -24.482 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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -922.409421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.409421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.809421 (E_RNA) where: Base-Base interactions energy: -547.479 where: short stacking energy: -229.972 Base-Backbone interact. energy: -0.274 local terms energy: -254.056002 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -72.473 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -875.058053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.058053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.658053 (E_RNA) where: Base-Base interactions energy: -508.947 where: short stacking energy: -229.568 Base-Backbone interact. energy: -0.123 local terms energy: -243.588023 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -74.899 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -852.755284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.755284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.155284 (E_RNA) where: Base-Base interactions energy: -486.697 where: short stacking energy: -203.337 Base-Backbone interact. energy: -1.129 local terms energy: -244.329039 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -777.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.102133 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -201.815 Base-Backbone interact. energy: 0.136 local terms energy: -222.760412 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -55.690 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -756.831311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.831311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.231311 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -183.026 Base-Backbone interact. energy: -0.736 local terms energy: -239.616401 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -57.185 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -706.237593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.237593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637593 (E_RNA) where: Base-Base interactions energy: -381.860 where: short stacking energy: -169.904 Base-Backbone interact. energy: 5.246 local terms energy: -209.023155 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -41.472 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -646.204961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.204961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.604961 (E_RNA) where: Base-Base interactions energy: -357.231 where: short stacking energy: -149.806 Base-Backbone interact. energy: -1.430 local terms energy: -175.944004 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -671.595217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.595217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.995217 (E_RNA) where: Base-Base interactions energy: -345.473 where: short stacking energy: -143.602 Base-Backbone interact. energy: 0.307 local terms energy: -205.829576 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -39.173 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: 203 Temperature: 1.300000 Total energy: -625.391306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.391306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.191306 (E_RNA) where: Base-Base interactions energy: -325.158 where: short stacking energy: -122.912 Base-Backbone interact. energy: -4.121 local terms energy: -180.911672 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -40.996 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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -616.372641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.372641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.772641 (E_RNA) where: Base-Base interactions energy: -331.492 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.593 local terms energy: -172.687921 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -31.224 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: 204 Temperature: 0.900000 Total energy: -905.530706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.530706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.930706 (E_RNA) where: Base-Base interactions energy: -514.873 where: short stacking energy: -236.002 Base-Backbone interact. energy: 0.004 local terms energy: -270.061739 where: bonds (distance) C4'-P energy: -57.697 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -71.870 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: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -912.755847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.755847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.355847 (E_RNA) where: Base-Base interactions energy: -546.219 where: short stacking energy: -234.908 Base-Backbone interact. energy: -0.872 local terms energy: -243.265158 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -73.867 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -854.078099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.078099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.478099 (E_RNA) where: Base-Base interactions energy: -489.014 where: short stacking energy: -204.350 Base-Backbone interact. energy: -0.116 local terms energy: -244.348064 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -783.151279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.151279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.751279 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -186.850 Base-Backbone interact. energy: 0.599 local terms energy: -234.442337 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -51.672 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -760.946559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.946559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.146559 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -186.881 Base-Backbone interact. energy: -1.388 local terms energy: -231.530103 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -50.542 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: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -698.088632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.088632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688632 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -172.600 Base-Backbone interact. energy: 0.484 local terms energy: -191.424676 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -47.345 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: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -678.571516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.571516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.171516 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.752 local terms energy: -200.040272 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -37.689 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -639.521756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.521756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.321756 (E_RNA) where: Base-Base interactions energy: -343.631 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.265 local terms energy: -180.426323 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -26.478 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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -610.742014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.342014 (E_RNA) where: Base-Base interactions energy: -314.527 where: short stacking energy: -121.776 Base-Backbone interact. energy: 2.515 local terms energy: -185.330117 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -32.566 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: 204 Temperature: 1.350000 Total energy: -597.303726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.503726 (E_RNA) where: Base-Base interactions energy: -325.557 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.678 local terms energy: -170.269157 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -25.938 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: 205 Temperature: 0.900000 Total energy: -900.547173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.547173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.947173 (E_RNA) where: Base-Base interactions energy: -525.815 where: short stacking energy: -220.270 Base-Backbone interact. energy: -1.983 local terms energy: -252.149364 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -888.423593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.423593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.823593 (E_RNA) where: Base-Base interactions energy: -517.658 where: short stacking energy: -241.036 Base-Backbone interact. energy: -0.150 local terms energy: -250.015054 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -74.701 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: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -848.911256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.911256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.511256 (E_RNA) where: Base-Base interactions energy: -487.330 where: short stacking energy: -211.325 Base-Backbone interact. energy: -1.040 local terms energy: -238.140481 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -64.839 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -803.058202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.058202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.658202 (E_RNA) where: Base-Base interactions energy: -445.247 where: short stacking energy: -213.967 Base-Backbone interact. energy: -0.161 local terms energy: -235.250469 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -754.730101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.730101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.130101 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -185.663 Base-Backbone interact. energy: -1.035 local terms energy: -232.777704 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -54.911 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -717.201924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.201924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201924 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.634 local terms energy: -215.450891 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -694.582430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.582430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982430 (E_RNA) where: Base-Base interactions energy: -374.056 where: short stacking energy: -173.883 Base-Backbone interact. energy: 0.708 local terms energy: -200.635099 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -620.141784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.141784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.741784 (E_RNA) where: Base-Base interactions energy: -318.556 where: short stacking energy: -134.984 Base-Backbone interact. energy: -1.296 local terms energy: -186.889637 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -33.713 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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -648.898449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.898449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.098449 (E_RNA) where: Base-Base interactions energy: -347.361 where: short stacking energy: -142.782 Base-Backbone interact. energy: 1.412 local terms energy: -184.149671 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -34.025 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: 205 Temperature: 1.350000 Total energy: -604.163350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.363350 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -139.036 Base-Backbone interact. energy: 6.701 local terms energy: -182.959678 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -41.340 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: 206 Temperature: 0.900000 Total energy: -908.210330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.210330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.810330 (E_RNA) where: Base-Base interactions energy: -539.579 where: short stacking energy: -225.388 Base-Backbone interact. energy: -0.218 local terms energy: -246.013509 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -66.710 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -935.054104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.054104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.654104 (E_RNA) where: Base-Base interactions energy: -541.460 where: short stacking energy: -245.165 Base-Backbone interact. energy: -0.475 local terms energy: -270.718876 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -77.166 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -870.406859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.406859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.006859 (E_RNA) where: Base-Base interactions energy: -494.511 where: short stacking energy: -223.913 Base-Backbone interact. energy: -0.817 local terms energy: -252.678756 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -67.697 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -804.741500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.741500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.741500 (E_RNA) where: Base-Base interactions energy: -448.670 where: short stacking energy: -193.638 Base-Backbone interact. energy: -0.804 local terms energy: -238.267419 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -795.406171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.406171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.806171 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -197.190 Base-Backbone interact. energy: 1.202 local terms energy: -227.459928 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -56.653 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -735.045598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.045598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.445598 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -182.961 Base-Backbone interact. energy: -1.527 local terms energy: -208.340000 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -661.168271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.168271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.368271 (E_RNA) where: Base-Base interactions energy: -342.665 where: short stacking energy: -142.608 Base-Backbone interact. energy: -2.012 local terms energy: -197.691799 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -619.597397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.597397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.797397 (E_RNA) where: Base-Base interactions energy: -316.313 where: short stacking energy: -129.533 Base-Backbone interact. energy: -1.146 local terms energy: -192.338351 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -29.971 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -596.974058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.574058 (E_RNA) where: Base-Base interactions energy: -310.693 where: short stacking energy: -123.087 Base-Backbone interact. energy: -1.658 local terms energy: -171.222864 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -34.071 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: 206 Temperature: 1.350000 Total energy: -587.624944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.624944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.424944 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.331 local terms energy: -157.427057 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -30.310 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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -895.633163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.633163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.233163 (E_RNA) where: Base-Base interactions energy: -524.463 where: short stacking energy: -235.298 Base-Backbone interact. energy: -0.279 local terms energy: -248.491697 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -70.469 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: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -904.126855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.126855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.326855 (E_RNA) where: Base-Base interactions energy: -527.875 where: short stacking energy: -239.165 Base-Backbone interact. energy: -1.249 local terms energy: -256.203024 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -75.541 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -870.067238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.067238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.667238 (E_RNA) where: Base-Base interactions energy: -493.256 where: short stacking energy: -216.837 Base-Backbone interact. energy: -0.669 local terms energy: -253.742393 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -68.471 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -783.003054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.003054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.603054 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -182.703 Base-Backbone interact. energy: -0.709 local terms energy: -219.185557 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -57.622 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -801.155106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.155106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.555106 (E_RNA) where: Base-Base interactions energy: -458.830 where: short stacking energy: -204.358 Base-Backbone interact. energy: -1.415 local terms energy: -220.309119 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -62.828 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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -777.306388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.306388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.706388 (E_RNA) where: Base-Base interactions energy: -448.992 where: short stacking energy: -195.053 Base-Backbone interact. energy: -1.403 local terms energy: -206.311563 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -688.642533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.642533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242533 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -159.055 Base-Backbone interact. energy: -1.116 local terms energy: -178.888667 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -34.375 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -645.198347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.198347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.998347 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.507 local terms energy: -181.787080 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.792 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -631.547772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.547772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.547772 (E_RNA) where: Base-Base interactions energy: -330.635 where: short stacking energy: -136.365 Base-Backbone interact. energy: -0.228 local terms energy: -192.684842 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -32.955 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: 207 Temperature: 1.350000 Total energy: -624.082256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.082256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.682256 (E_RNA) where: Base-Base interactions energy: -316.951 where: short stacking energy: -145.934 Base-Backbone interact. energy: -0.395 local terms energy: -193.335510 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -929.024042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.024042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.624042 (E_RNA) where: Base-Base interactions energy: -556.366 where: short stacking energy: -230.312 Base-Backbone interact. energy: 1.949 local terms energy: -252.207345 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -72.448 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -882.095978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.095978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.695978 (E_RNA) where: Base-Base interactions energy: -503.401 where: short stacking energy: -218.626 Base-Backbone interact. energy: -0.174 local terms energy: -256.120822 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -69.582 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: 208 Temperature: 1.000000 Total energy: -815.168355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.168355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.768355 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -213.996 Base-Backbone interact. energy: 0.672 local terms energy: -248.237522 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -63.332 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -842.857235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.857235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.057235 (E_RNA) where: Base-Base interactions energy: -483.708 where: short stacking energy: -215.083 Base-Backbone interact. energy: 0.202 local terms energy: -240.551018 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -67.286 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -796.958248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.958248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.358248 (E_RNA) where: Base-Base interactions energy: -457.031 where: short stacking energy: -207.023 Base-Backbone interact. energy: -1.226 local terms energy: -218.100762 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -59.463 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -791.011962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.011962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.611962 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -198.240 Base-Backbone interact. energy: -0.793 local terms energy: -235.627364 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -68.999 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -673.993248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.993248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193248 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -171.972 Base-Backbone interact. energy: -1.873 local terms energy: -185.700722 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -620.843024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.843024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.443024 (E_RNA) where: Base-Base interactions energy: -319.284 where: short stacking energy: -127.567 Base-Backbone interact. energy: 1.140 local terms energy: -189.298388 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -32.370 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -595.120328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.320328 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.965 local terms energy: -168.076282 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -26.273 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -564.040292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.040292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.640292 (E_RNA) where: Base-Base interactions energy: -294.992 where: short stacking energy: -119.795 Base-Backbone interact. energy: -1.816 local terms energy: -171.832917 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -22.827 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: 209 Temperature: 0.900000 Total energy: -937.056523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.056523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.456523 (E_RNA) where: Base-Base interactions energy: -552.521 where: short stacking energy: -241.474 Base-Backbone interact. energy: -2.051 local terms energy: -261.884560 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -75.340 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: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -888.158665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.158665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.758665 (E_RNA) where: Base-Base interactions energy: -506.884 where: short stacking energy: -226.764 Base-Backbone interact. energy: -0.095 local terms energy: -258.779107 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -67.838 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: 209 Temperature: 1.000000 Total energy: -844.562780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.562780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.162780 (E_RNA) where: Base-Base interactions energy: -477.906 where: short stacking energy: -225.380 Base-Backbone interact. energy: -0.348 local terms energy: -243.908956 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -68.619 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -828.310855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.310855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.710855 (E_RNA) where: Base-Base interactions energy: -488.562 where: short stacking energy: -223.149 Base-Backbone interact. energy: -1.055 local terms energy: -218.093235 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -68.523 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -769.217599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.217599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.617599 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -184.116 Base-Backbone interact. energy: -0.467 local terms energy: -217.850399 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -51.078 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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -745.313951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.313951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.713951 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -178.706 Base-Backbone interact. energy: -1.250 local terms energy: -223.240918 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -671.521142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.521142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.521142 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -145.725 Base-Backbone interact. energy: 1.827 local terms energy: -189.889137 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -39.843 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -631.686841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.686841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.286841 (E_RNA) where: Base-Base interactions energy: -330.797 where: short stacking energy: -118.982 Base-Backbone interact. energy: -0.303 local terms energy: -187.186862 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -22.961 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -595.628997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.628997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.828997 (E_RNA) where: Base-Base interactions energy: -300.204 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.711 local terms energy: -184.913355 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -26.133 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -568.158692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.558692 (E_RNA) where: Base-Base interactions energy: -315.085 where: short stacking energy: -113.659 Base-Backbone interact. energy: -1.232 local terms energy: -149.242500 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -907.195514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.195514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.795514 (E_RNA) where: Base-Base interactions energy: -519.822 where: short stacking energy: -231.604 Base-Backbone interact. energy: 0.170 local terms energy: -265.143091 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -73.256 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -935.118418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.118418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.518418 (E_RNA) where: Base-Base interactions energy: -547.367 where: short stacking energy: -245.626 Base-Backbone interact. energy: -1.558 local terms energy: -265.592724 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -75.979 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: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -870.236580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.236580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.836580 (E_RNA) where: Base-Base interactions energy: -495.718 where: short stacking energy: -225.809 Base-Backbone interact. energy: -0.079 local terms energy: -252.039590 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -73.917 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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -833.078149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.078149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.478149 (E_RNA) where: Base-Base interactions energy: -465.230 where: short stacking energy: -201.444 Base-Backbone interact. energy: -1.485 local terms energy: -245.762725 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -64.510 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -758.412823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.412823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.612823 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -179.262 Base-Backbone interact. energy: -1.717 local terms energy: -218.053089 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -51.333 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -730.985216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585216 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -176.029 Base-Backbone interact. energy: -0.561 local terms energy: -202.689917 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -52.994 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -658.810329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.810329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.210329 (E_RNA) where: Base-Base interactions energy: -373.291 where: short stacking energy: -154.159 Base-Backbone interact. energy: 0.074 local terms energy: -173.994190 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -663.509603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.509603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.909603 (E_RNA) where: Base-Base interactions energy: -364.436 where: short stacking energy: -162.977 Base-Backbone interact. energy: -1.213 local terms energy: -177.260704 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -33.218 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -617.667544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.667544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.267544 (E_RNA) where: Base-Base interactions energy: -332.841 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.546 local terms energy: -179.879775 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -41.744 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: 210 Temperature: 1.350000 Total energy: -591.123620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.923620 (E_RNA) where: Base-Base interactions energy: -317.106 where: short stacking energy: -133.715 Base-Backbone interact. energy: 1.772 local terms energy: -169.589557 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -33.083 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -919.937581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.937581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.337581 (E_RNA) where: Base-Base interactions energy: -536.121 where: short stacking energy: -231.873 Base-Backbone interact. energy: -0.373 local terms energy: -262.843487 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -71.817 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: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -911.386260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.386260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.786260 (E_RNA) where: Base-Base interactions energy: -526.147 where: short stacking energy: -224.225 Base-Backbone interact. energy: -0.112 local terms energy: -264.527992 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -74.209 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -857.106743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.106743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.706743 (E_RNA) where: Base-Base interactions energy: -487.434 where: short stacking energy: -213.395 Base-Backbone interact. energy: 0.625 local terms energy: -247.898247 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -59.253 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -860.946539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.946539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.546539 (E_RNA) where: Base-Base interactions energy: -498.480 where: short stacking energy: -220.103 Base-Backbone interact. energy: 0.256 local terms energy: -240.322517 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -67.585 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -753.850604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.850604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.850604 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -190.248 Base-Backbone interact. energy: -0.743 local terms energy: -221.383180 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -762.718058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.718058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.918058 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -184.597 Base-Backbone interact. energy: 0.948 local terms energy: -233.678705 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -628.113107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.113107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713107 (E_RNA) where: Base-Base interactions energy: -348.419 where: short stacking energy: -134.326 Base-Backbone interact. energy: -0.910 local terms energy: -165.383495 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -22.079 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -660.312769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.312769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.912769 (E_RNA) where: Base-Base interactions energy: -355.235 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.992 local terms energy: -181.685103 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -29.114 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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -609.250583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.250583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.250583 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -129.559 Base-Backbone interact. energy: 1.910 local terms energy: -179.513694 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -26.240 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: 211 Temperature: 1.350000 Total energy: -625.619214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.619214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.619214 (E_RNA) where: Base-Base interactions energy: -343.428 where: short stacking energy: -139.637 Base-Backbone interact. energy: 1.393 local terms energy: -166.584256 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -32.698 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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -939.898415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.898415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.498415 (E_RNA) where: Base-Base interactions energy: -550.397 where: short stacking energy: -236.212 Base-Backbone interact. energy: -0.552 local terms energy: -266.549221 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -70.480 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -872.020602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.020602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.620602 (E_RNA) where: Base-Base interactions energy: -504.679 where: short stacking energy: -217.822 Base-Backbone interact. energy: -0.242 local terms energy: -244.700069 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -66.948 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -868.619183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.619183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.019183 (E_RNA) where: Base-Base interactions energy: -496.510 where: short stacking energy: -219.906 Base-Backbone interact. energy: -0.205 local terms energy: -251.304018 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -851.685009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.685009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.085009 (E_RNA) where: Base-Base interactions energy: -486.484 where: short stacking energy: -219.055 Base-Backbone interact. energy: -1.128 local terms energy: -243.472877 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -70.420 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -751.101339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.101339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.301339 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -180.099 Base-Backbone interact. energy: 1.109 local terms energy: -225.091444 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -49.886 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -742.710627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.710627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.310627 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.841 local terms energy: -221.463633 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -645.384006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.384006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.984006 (E_RNA) where: Base-Base interactions energy: -354.049 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.939 local terms energy: -176.995769 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -26.267 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -667.449727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.449727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049727 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -137.904 Base-Backbone interact. energy: -0.700 local terms energy: -202.777034 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -33.765 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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -619.862565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.862565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.462565 (E_RNA) where: Base-Base interactions energy: -324.921 where: short stacking energy: -122.069 Base-Backbone interact. energy: 1.790 local terms energy: -174.331319 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -26.312 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -579.996883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.996883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.796883 (E_RNA) where: Base-Base interactions energy: -298.059 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.204 local terms energy: -166.534704 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -22.275 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: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -928.732496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.732496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.932496 (E_RNA) where: Base-Base interactions energy: -554.848 where: short stacking energy: -234.466 Base-Backbone interact. energy: -1.799 local terms energy: -253.285348 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -66.184 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: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -873.966434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.966434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.366434 (E_RNA) where: Base-Base interactions energy: -510.365 where: short stacking energy: -220.186 Base-Backbone interact. energy: -0.106 local terms energy: -242.895727 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -864.817547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.817547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.417547 (E_RNA) where: Base-Base interactions energy: -495.212 where: short stacking energy: -236.947 Base-Backbone interact. energy: -0.660 local terms energy: -246.545415 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -69.701 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -820.675271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.675271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.275271 (E_RNA) where: Base-Base interactions energy: -465.067 where: short stacking energy: -206.124 Base-Backbone interact. energy: -0.785 local terms energy: -232.422835 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -58.692 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -747.257564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.257564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.657564 (E_RNA) where: Base-Base interactions energy: -399.176 where: short stacking energy: -177.422 Base-Backbone interact. energy: -1.030 local terms energy: -226.451606 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -49.758 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -771.639946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.639946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.239946 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -183.905 Base-Backbone interact. energy: -0.660 local terms energy: -206.524860 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -48.789 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: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -660.344096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.344096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.544096 (E_RNA) where: Base-Base interactions energy: -348.140 where: short stacking energy: -149.688 Base-Backbone interact. energy: -3.079 local terms energy: -199.325054 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -610.038366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.038366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.038366 (E_RNA) where: Base-Base interactions energy: -325.425 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.910 local terms energy: -175.703068 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -28.753 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -627.056612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.056612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.456612 (E_RNA) where: Base-Base interactions energy: -337.344 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.375 local terms energy: -168.738205 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -31.426 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: 213 Temperature: 1.350000 Total energy: -612.976890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.976890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.576890 (E_RNA) where: Base-Base interactions energy: -326.132 where: short stacking energy: -129.923 Base-Backbone interact. energy: 1.038 local terms energy: -174.483388 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -930.183696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.183696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.983696 (E_RNA) where: Base-Base interactions energy: -552.527 where: short stacking energy: -236.833 Base-Backbone interact. energy: -0.897 local terms energy: -261.559656 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -880.798340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.798340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.398340 (E_RNA) where: Base-Base interactions energy: -504.476 where: short stacking energy: -226.197 Base-Backbone interact. energy: -1.075 local terms energy: -252.846963 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -67.847 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: 214 Temperature: 1.000000 Total energy: -855.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.336525 (E_RNA) where: Base-Base interactions energy: -488.460 where: short stacking energy: -223.795 Base-Backbone interact. energy: -0.910 local terms energy: -248.967206 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -64.187 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: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -842.962654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.962654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.562654 (E_RNA) where: Base-Base interactions energy: -491.869 where: short stacking energy: -220.022 Base-Backbone interact. energy: -0.154 local terms energy: -228.539963 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -71.335 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: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -793.567872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.567872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.967872 (E_RNA) where: Base-Base interactions energy: -446.186 where: short stacking energy: -193.918 Base-Backbone interact. energy: -1.274 local terms energy: -225.508107 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -56.749 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -734.798568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.798568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.798568 (E_RNA) where: Base-Base interactions energy: -399.479 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.137 local terms energy: -218.182801 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -634.327482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.327482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527482 (E_RNA) where: Base-Base interactions energy: -342.367 where: short stacking energy: -133.826 Base-Backbone interact. energy: -2.328 local terms energy: -179.832606 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -634.612557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.612557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.612557 (E_RNA) where: Base-Base interactions energy: -345.831 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.221 local terms energy: -180.560876 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -32.315 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: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -634.585978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.585978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.785978 (E_RNA) where: Base-Base interactions energy: -347.877 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.653 local terms energy: -167.256017 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -21.365 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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -596.134483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.134483 (E_RNA) where: Base-Base interactions energy: -327.236 where: short stacking energy: -129.416 Base-Backbone interact. energy: 0.242 local terms energy: -152.139866 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -29.293 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: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -944.357324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.357324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.957324 (E_RNA) where: Base-Base interactions energy: -558.813 where: short stacking energy: -233.230 Base-Backbone interact. energy: -0.719 local terms energy: -262.425540 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -72.646 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: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -873.175699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.175699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.575699 (E_RNA) where: Base-Base interactions energy: -495.135 where: short stacking energy: -214.854 Base-Backbone interact. energy: -0.832 local terms energy: -256.608864 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -69.011 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: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -851.422411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.422411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.022411 (E_RNA) where: Base-Base interactions energy: -489.281 where: short stacking energy: -227.535 Base-Backbone interact. energy: -0.475 local terms energy: -239.266354 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -71.379 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: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -812.961598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.961598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.361598 (E_RNA) where: Base-Base interactions energy: -453.980 where: short stacking energy: -204.544 Base-Backbone interact. energy: -1.108 local terms energy: -237.274117 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -66.121 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -760.905511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.905511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.505511 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.805 local terms energy: -213.633884 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -48.991 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -757.647632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.647632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.247632 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -194.361 Base-Backbone interact. energy: 0.279 local terms energy: -214.488039 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -56.450 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -656.703573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.703573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303573 (E_RNA) where: Base-Base interactions energy: -343.698 where: short stacking energy: -156.247 Base-Backbone interact. energy: 2.991 local terms energy: -202.596626 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -27.214 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -693.076666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.076666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.676666 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -149.422 Base-Backbone interact. energy: -1.730 local terms energy: -191.430043 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -37.005 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: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -605.439127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.639127 (E_RNA) where: Base-Base interactions energy: -315.958 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.654 local terms energy: -179.027283 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -33.001 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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -593.796416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.796416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.796416 (E_RNA) where: Base-Base interactions energy: -306.867 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.029 local terms energy: -169.900837 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -25.231 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: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -954.054974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.054974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.654974 (E_RNA) where: Base-Base interactions energy: -570.633 where: short stacking energy: -235.265 Base-Backbone interact. energy: 0.513 local terms energy: -261.534448 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -72.194 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -900.107716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.107716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.907716 (E_RNA) where: Base-Base interactions energy: -534.067 where: short stacking energy: -228.242 Base-Backbone interact. energy: -0.671 local terms energy: -250.170149 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -67.649 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: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -880.114567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.114567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.514567 (E_RNA) where: Base-Base interactions energy: -514.405 where: short stacking energy: -205.952 Base-Backbone interact. energy: -2.018 local terms energy: -243.091440 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -68.675 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -802.007456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.007456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.607456 (E_RNA) where: Base-Base interactions energy: -447.229 where: short stacking energy: -201.096 Base-Backbone interact. energy: -0.857 local terms energy: -231.521665 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -59.591 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -790.508145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.508145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.108145 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -198.349 Base-Backbone interact. energy: -0.711 local terms energy: -224.405752 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -66.822 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -753.834588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.834588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.834588 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -174.087 Base-Backbone interact. energy: 1.653 local terms energy: -223.625295 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -691.448564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.448564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448564 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -174.935 Base-Backbone interact. energy: 1.474 local terms energy: -191.476537 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -46.205 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -655.720262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.720262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320262 (E_RNA) where: Base-Base interactions energy: -348.443 where: short stacking energy: -137.352 Base-Backbone interact. energy: 0.320 local terms energy: -194.197915 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -39.268 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -600.648331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.848331 (E_RNA) where: Base-Base interactions energy: -310.490 where: short stacking energy: -123.792 Base-Backbone interact. energy: 0.542 local terms energy: -171.899910 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -26.359 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: 216 Temperature: 1.350000 Total energy: -579.310297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.310297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.710297 (E_RNA) where: Base-Base interactions energy: -312.050 where: short stacking energy: -126.861 Base-Backbone interact. energy: -1.530 local terms energy: -154.130437 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.465 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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -950.931545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.931545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.531545 (E_RNA) where: Base-Base interactions energy: -564.111 where: short stacking energy: -216.625 Base-Backbone interact. energy: -1.679 local terms energy: -262.740908 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -71.610 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: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -882.255388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.255388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.855388 (E_RNA) where: Base-Base interactions energy: -519.121 where: short stacking energy: -227.144 Base-Backbone interact. energy: -0.846 local terms energy: -239.888973 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -66.838 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: 217 Temperature: 1.000000 Total energy: -894.354370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.354370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.754370 (E_RNA) where: Base-Base interactions energy: -533.031 where: short stacking energy: -243.108 Base-Backbone interact. energy: -2.046 local terms energy: -238.677203 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -75.604 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -814.914847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.914847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.514847 (E_RNA) where: Base-Base interactions energy: -446.059 where: short stacking energy: -188.906 Base-Backbone interact. energy: -0.512 local terms energy: -245.943880 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -61.765 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -769.978533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.978533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.378533 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -188.848 Base-Backbone interact. energy: -1.251 local terms energy: -223.305210 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -53.198 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -694.294174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.294174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.894174 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -147.592 Base-Backbone interact. energy: -1.049 local terms energy: -184.698664 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -38.353 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -729.586814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.586814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.386814 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -177.077 Base-Backbone interact. energy: 0.596 local terms energy: -213.900534 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -50.761 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -620.895708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.895708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.695708 (E_RNA) where: Base-Base interactions energy: -333.162 where: short stacking energy: -133.921 Base-Backbone interact. energy: -1.671 local terms energy: -170.863522 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -24.993 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: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -605.248408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.248408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.448408 (E_RNA) where: Base-Base interactions energy: -332.443 where: short stacking energy: -132.986 Base-Backbone interact. energy: 0.301 local terms energy: -163.305835 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -29.410 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: 217 Temperature: 1.350000 Total energy: -578.897904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.897904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.497904 (E_RNA) where: Base-Base interactions energy: -289.746 where: short stacking energy: -129.860 Base-Backbone interact. energy: -2.369 local terms energy: -182.383035 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -34.481 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -938.935981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.935981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.535981 (E_RNA) where: Base-Base interactions energy: -563.536 where: short stacking energy: -234.461 Base-Backbone interact. energy: -1.267 local terms energy: -251.733668 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -68.679 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -873.291358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.291358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.891358 (E_RNA) where: Base-Base interactions energy: -506.806 where: short stacking energy: -227.280 Base-Backbone interact. energy: -0.242 local terms energy: -243.843117 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -70.603 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: 218 Temperature: 1.000000 Total energy: -905.832095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.832095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.432095 (E_RNA) where: Base-Base interactions energy: -535.912 where: short stacking energy: -223.445 Base-Backbone interact. energy: -1.796 local terms energy: -245.723860 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -79.199 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -836.389727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.389727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.989727 (E_RNA) where: Base-Base interactions energy: -482.580 where: short stacking energy: -197.020 Base-Backbone interact. energy: -0.260 local terms energy: -231.149216 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -62.977 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -795.732852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.732852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.532852 (E_RNA) where: Base-Base interactions energy: -444.437 where: short stacking energy: -205.354 Base-Backbone interact. energy: 0.442 local terms energy: -236.538144 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -719.431397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.431397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831397 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -171.982 Base-Backbone interact. energy: 3.359 local terms energy: -206.383532 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -39.807 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -615.366672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.366672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.566672 (E_RNA) where: Base-Base interactions energy: -338.743 where: short stacking energy: -132.579 Base-Backbone interact. energy: 0.748 local terms energy: -167.571734 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -675.298620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.298620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.498620 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -152.086 Base-Backbone interact. energy: 6.443 local terms energy: -195.484088 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -33.260 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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -599.768278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.168278 (E_RNA) where: Base-Base interactions energy: -315.397 where: short stacking energy: -125.620 Base-Backbone interact. energy: -0.154 local terms energy: -172.618004 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -26.862 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -592.051413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.451413 (E_RNA) where: Base-Base interactions energy: -312.436 where: short stacking energy: -137.434 Base-Backbone interact. energy: 0.129 local terms energy: -168.144539 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -31.051 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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -935.806265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.806265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.006265 (E_RNA) where: Base-Base interactions energy: -560.448 where: short stacking energy: -229.007 Base-Backbone interact. energy: 0.995 local terms energy: -257.553954 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -70.716 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -883.046148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.046148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.446148 (E_RNA) where: Base-Base interactions energy: -505.037 where: short stacking energy: -232.894 Base-Backbone interact. energy: -0.452 local terms energy: -256.957775 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -67.479 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -893.978996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.978996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.578996 (E_RNA) where: Base-Base interactions energy: -528.535 where: short stacking energy: -223.211 Base-Backbone interact. energy: -0.792 local terms energy: -242.252458 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -74.947 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -828.890120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.890120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.090120 (E_RNA) where: Base-Base interactions energy: -469.404 where: short stacking energy: -211.403 Base-Backbone interact. energy: -0.273 local terms energy: -240.413164 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -63.935 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -753.523615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.523615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.523615 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -179.772 Base-Backbone interact. energy: -1.510 local terms energy: -220.558488 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -650.108762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.108762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.108762 (E_RNA) where: Base-Base interactions energy: -343.405 where: short stacking energy: -142.962 Base-Backbone interact. energy: -1.259 local terms energy: -197.444663 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -29.809 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -693.920346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.920346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.120346 (E_RNA) where: Base-Base interactions energy: -385.512 where: short stacking energy: -174.157 Base-Backbone interact. energy: 0.594 local terms energy: -190.201817 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -713.209253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.209253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809253 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -186.418 Base-Backbone interact. energy: -0.764 local terms energy: -192.029242 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -46.024 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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -600.373269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.973269 (E_RNA) where: Base-Base interactions energy: -316.052 where: short stacking energy: -134.631 Base-Backbone interact. energy: 1.928 local terms energy: -172.848940 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -26.222 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -594.967806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.767806 (E_RNA) where: Base-Base interactions energy: -311.895 where: short stacking energy: -136.129 Base-Backbone interact. energy: 1.617 local terms energy: -169.489925 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -33.011 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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -953.921797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.921797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.521797 (E_RNA) where: Base-Base interactions energy: -570.804 where: short stacking energy: -237.820 Base-Backbone interact. energy: -1.702 local terms energy: -259.015488 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -74.986 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: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -891.983823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.983823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.383823 (E_RNA) where: Base-Base interactions energy: -525.492 where: short stacking energy: -239.430 Base-Backbone interact. energy: 0.111 local terms energy: -246.003087 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -71.801 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -888.447648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.447648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.447648 (E_RNA) where: Base-Base interactions energy: -509.670 where: short stacking energy: -217.871 Base-Backbone interact. energy: -1.043 local terms energy: -260.734298 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -70.251 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: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -814.876310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.876310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.276310 (E_RNA) where: Base-Base interactions energy: -461.066 where: short stacking energy: -197.594 Base-Backbone interact. energy: -0.324 local terms energy: -232.886178 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -60.249 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: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -781.660003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.660003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.860003 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -201.795 Base-Backbone interact. energy: -0.418 local terms energy: -224.895164 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -60.086 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -653.740228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.740228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540228 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -147.079 Base-Backbone interact. energy: 0.107 local terms energy: -180.761272 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -699.351495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.351495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.551495 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.738 local terms energy: -207.693969 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -712.890763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.890763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290763 (E_RNA) where: Base-Base interactions energy: -387.468 where: short stacking energy: -161.928 Base-Backbone interact. energy: 0.466 local terms energy: -205.288286 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.353 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: 220 Temperature: 1.300000 Total energy: -638.646048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.646048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.246048 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.668 local terms energy: -169.014543 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -31.460 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -601.384733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.384733 (E_RNA) where: Base-Base interactions energy: -347.065 where: short stacking energy: -140.051 Base-Backbone interact. energy: 2.550 local terms energy: -139.869437 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -22.226 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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -959.371738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.371738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.971738 (E_RNA) where: Base-Base interactions energy: -582.178 where: short stacking energy: -240.299 Base-Backbone interact. energy: -1.199 local terms energy: -253.595395 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -71.095 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: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -890.001201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.001201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.401201 (E_RNA) where: Base-Base interactions energy: -513.419 where: short stacking energy: -220.473 Base-Backbone interact. energy: -0.805 local terms energy: -255.176539 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -67.180 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: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -877.113877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.113877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.513877 (E_RNA) where: Base-Base interactions energy: -512.049 where: short stacking energy: -221.669 Base-Backbone interact. energy: -0.310 local terms energy: -244.154028 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -72.133 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -820.874790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.874790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.474790 (E_RNA) where: Base-Base interactions energy: -450.925 where: short stacking energy: -196.950 Base-Backbone interact. energy: 0.628 local terms energy: -248.178060 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -59.225 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -771.013887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.013887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.413887 (E_RNA) where: Base-Base interactions energy: -442.520 where: short stacking energy: -174.490 Base-Backbone interact. energy: -1.039 local terms energy: -206.855042 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -48.163 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: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -724.342836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.342836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142836 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -177.720 Base-Backbone interact. energy: -1.456 local terms energy: -229.109416 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -648.327280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.327280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.727280 (E_RNA) where: Base-Base interactions energy: -348.218 where: short stacking energy: -158.852 Base-Backbone interact. energy: -3.180 local terms energy: -185.329741 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -33.607 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -622.970717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.970717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.170717 (E_RNA) where: Base-Base interactions energy: -343.735 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.627 local terms energy: -168.808052 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -26.035 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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -675.161417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.161417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.561417 (E_RNA) where: Base-Base interactions energy: -367.716 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.159 local terms energy: -186.686218 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -45.990 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: 221 Temperature: 1.350000 Total energy: -598.493854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.693854 (E_RNA) where: Base-Base interactions energy: -316.658 where: short stacking energy: -119.514 Base-Backbone interact. energy: 7.593 local terms energy: -170.629372 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -21.903 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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -942.675251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.675251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.275251 (E_RNA) where: Base-Base interactions energy: -559.892 where: short stacking energy: -234.051 Base-Backbone interact. energy: -0.836 local terms energy: -259.546960 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -72.423 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -909.570641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.570641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.970641 (E_RNA) where: Base-Base interactions energy: -533.548 where: short stacking energy: -241.570 Base-Backbone interact. energy: -0.802 local terms energy: -254.621311 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -75.753 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -874.749715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.749715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.149715 (E_RNA) where: Base-Base interactions energy: -497.754 where: short stacking energy: -219.151 Base-Backbone interact. energy: -0.074 local terms energy: -256.321428 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -73.908 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -795.934109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.934109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.134109 (E_RNA) where: Base-Base interactions energy: -451.430 where: short stacking energy: -187.932 Base-Backbone interact. energy: -0.855 local terms energy: -224.849267 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -51.587 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: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -766.230968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.230968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.830968 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -185.356 Base-Backbone interact. energy: -0.576 local terms energy: -206.943093 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -54.994 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -724.784565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.784565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384565 (E_RNA) where: Base-Base interactions energy: -387.571 where: short stacking energy: -194.509 Base-Backbone interact. energy: -0.348 local terms energy: -214.465422 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -57.025 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: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -672.465024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.465024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.665024 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.921 local terms energy: -194.950683 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -622.121748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.121748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.721748 (E_RNA) where: Base-Base interactions energy: -328.321 where: short stacking energy: -144.996 Base-Backbone interact. energy: 0.352 local terms energy: -180.752882 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -29.927 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: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -668.749884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.749884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349884 (E_RNA) where: Base-Base interactions energy: -354.983 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.468 local terms energy: -199.898451 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -34.348 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -583.227344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.227344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.227344 (E_RNA) where: Base-Base interactions energy: -327.168 where: short stacking energy: -129.370 Base-Backbone interact. energy: -1.968 local terms energy: -137.091819 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -19.336 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: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -935.274648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.274648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.874648 (E_RNA) where: Base-Base interactions energy: -558.589 where: short stacking energy: -234.003 Base-Backbone interact. energy: 3.502 local terms energy: -257.787428 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -72.675 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -906.326414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.326414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.526414 (E_RNA) where: Base-Base interactions energy: -533.119 where: short stacking energy: -235.561 Base-Backbone interact. energy: -1.723 local terms energy: -252.684773 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -76.192 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -868.312916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.312916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.712916 (E_RNA) where: Base-Base interactions energy: -484.934 where: short stacking energy: -225.251 Base-Backbone interact. energy: -0.680 local terms energy: -262.098402 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -780.298831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.298831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.898831 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -195.113 Base-Backbone interact. energy: -0.002 local terms energy: -221.271965 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -53.151 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -772.141292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.141292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.741292 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -181.333 Base-Backbone interact. energy: -3.810 local terms energy: -203.300213 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -53.939 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -725.056334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.056334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.256334 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -177.423 Base-Backbone interact. energy: 0.696 local terms energy: -207.389229 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -655.360638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.360638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.960638 (E_RNA) where: Base-Base interactions energy: -342.137 where: short stacking energy: -129.872 Base-Backbone interact. energy: -1.630 local terms energy: -189.194102 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -28.617 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -673.164648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.164648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564648 (E_RNA) where: Base-Base interactions energy: -353.056 where: short stacking energy: -147.624 Base-Backbone interact. energy: -1.654 local terms energy: -197.855025 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -45.476 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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -610.665235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.665235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.065235 (E_RNA) where: Base-Base interactions energy: -331.762 where: short stacking energy: -144.870 Base-Backbone interact. energy: 1.843 local terms energy: -178.146980 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -33.298 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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -587.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.865437 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -133.085 Base-Backbone interact. energy: 3.643 local terms energy: -161.431097 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -29.449 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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -944.315760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.315760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.715760 (E_RNA) where: Base-Base interactions energy: -574.233 where: short stacking energy: -239.035 Base-Backbone interact. energy: -0.414 local terms energy: -249.069104 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -77.573 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: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -916.532077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.532077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.132077 (E_RNA) where: Base-Base interactions energy: -538.831 where: short stacking energy: -244.414 Base-Backbone interact. energy: -0.363 local terms energy: -254.938051 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -73.248 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -859.853656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.853656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.253656 (E_RNA) where: Base-Base interactions energy: -495.138 where: short stacking energy: -216.174 Base-Backbone interact. energy: 0.120 local terms energy: -244.235715 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -70.126 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -807.764422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.764422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.164422 (E_RNA) where: Base-Base interactions energy: -456.438 where: short stacking energy: -200.040 Base-Backbone interact. energy: -0.404 local terms energy: -230.323163 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -60.689 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -759.338415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.338415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.738415 (E_RNA) where: Base-Base interactions energy: -412.477 where: short stacking energy: -188.088 Base-Backbone interact. energy: 0.689 local terms energy: -226.949617 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -53.645 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -737.971673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.971673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.371673 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -178.113 Base-Backbone interact. energy: -0.053 local terms energy: -204.747626 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -55.542 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -684.923669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.923669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523669 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -167.357 Base-Backbone interact. energy: -2.521 local terms energy: -197.404896 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -677.783162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.783162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183162 (E_RNA) where: Base-Base interactions energy: -380.446 where: short stacking energy: -159.306 Base-Backbone interact. energy: -1.193 local terms energy: -175.544107 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -49.286 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: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -604.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.501162 (E_RNA) where: Base-Base interactions energy: -320.244 where: short stacking energy: -125.509 Base-Backbone interact. energy: 1.481 local terms energy: -170.737995 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -30.926 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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -595.833756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.833756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.033756 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -118.417 Base-Backbone interact. energy: -0.078 local terms energy: -150.221612 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -27.911 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: 225 Temperature: 0.900000 Total energy: -941.228350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.228350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.628350 (E_RNA) where: Base-Base interactions energy: -555.209 where: short stacking energy: -228.071 Base-Backbone interact. energy: -0.985 local terms energy: -264.434654 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -70.894 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -915.197752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.197752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.597752 (E_RNA) where: Base-Base interactions energy: -542.981 where: short stacking energy: -235.639 Base-Backbone interact. energy: -1.873 local terms energy: -249.742875 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -74.810 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -841.825037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.825037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.425037 (E_RNA) where: Base-Base interactions energy: -466.671 where: short stacking energy: -207.709 Base-Backbone interact. energy: -1.317 local terms energy: -251.437058 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -66.278 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -801.011360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.011360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.611360 (E_RNA) where: Base-Base interactions energy: -459.682 where: short stacking energy: -192.280 Base-Backbone interact. energy: -0.701 local terms energy: -218.227629 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -51.710 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: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -767.326413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.326413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.526413 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -184.609 Base-Backbone interact. energy: -1.808 local terms energy: -215.009563 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -54.601 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -731.571722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.571722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.771722 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -176.297 Base-Backbone interact. energy: -1.574 local terms energy: -206.040588 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -691.080090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.080090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.880090 (E_RNA) where: Base-Base interactions energy: -373.771 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.673 local terms energy: -201.436308 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -718.313346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.313346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.513346 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -164.532 Base-Backbone interact. energy: 0.949 local terms energy: -200.202555 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -46.628 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: 225 Temperature: 1.300000 Total energy: -627.157986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.157986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.357986 (E_RNA) where: Base-Base interactions energy: -319.483 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.011 local terms energy: -188.864194 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -34.133 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: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -597.995220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.995220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395220 (E_RNA) where: Base-Base interactions energy: -311.282 where: short stacking energy: -123.557 Base-Backbone interact. energy: 1.380 local terms energy: -176.493294 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -26.442 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: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -925.208643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.208643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.808643 (E_RNA) where: Base-Base interactions energy: -538.191 where: short stacking energy: -225.132 Base-Backbone interact. energy: -2.694 local terms energy: -261.923768 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -67.534 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -910.536687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.536687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.936687 (E_RNA) where: Base-Base interactions energy: -525.011 where: short stacking energy: -235.745 Base-Backbone interact. energy: -0.141 local terms energy: -264.784323 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -69.658 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -842.837922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.837922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.237922 (E_RNA) where: Base-Base interactions energy: -466.702 where: short stacking energy: -209.260 Base-Backbone interact. energy: -0.185 local terms energy: -255.350712 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -810.984338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.984338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.584338 (E_RNA) where: Base-Base interactions energy: -467.156 where: short stacking energy: -202.888 Base-Backbone interact. energy: -0.663 local terms energy: -220.764715 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -58.650 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -746.808012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.808012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.408012 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -176.506 Base-Backbone interact. energy: -0.789 local terms energy: -218.635616 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -54.318 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -723.456840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.456840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.856840 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -173.361 Base-Backbone interact. energy: 0.800 local terms energy: -210.818076 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.534 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: 226 Temperature: 1.200000 Total energy: -689.460399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.460399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.060399 (E_RNA) where: Base-Base interactions energy: -369.161 where: short stacking energy: -176.756 Base-Backbone interact. energy: -0.678 local terms energy: -197.221533 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -45.604 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -636.808067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.808067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.808067 (E_RNA) where: Base-Base interactions energy: -343.835 where: short stacking energy: -144.461 Base-Backbone interact. energy: 0.233 local terms energy: -176.206544 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -31.079 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -598.890603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.890603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.290603 (E_RNA) where: Base-Base interactions energy: -335.787 where: short stacking energy: -127.766 Base-Backbone interact. energy: -1.373 local terms energy: -150.130766 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -28.231 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -593.565514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.565514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.565514 (E_RNA) where: Base-Base interactions energy: -302.793 where: short stacking energy: -124.486 Base-Backbone interact. energy: -0.824 local terms energy: -172.948972 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -33.433 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: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -932.370507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.370507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.970507 (E_RNA) where: Base-Base interactions energy: -541.111 where: short stacking energy: -235.227 Base-Backbone interact. energy: -1.016 local terms energy: -267.844064 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -74.627 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -899.863627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.863627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.063627 (E_RNA) where: Base-Base interactions energy: -519.457 where: short stacking energy: -235.519 Base-Backbone interact. energy: -0.549 local terms energy: -261.058428 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -69.963 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -856.706766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.706766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.306766 (E_RNA) where: Base-Base interactions energy: -492.437 where: short stacking energy: -218.009 Base-Backbone interact. energy: -1.666 local terms energy: -240.203227 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -70.879 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -798.011949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.011949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.611949 (E_RNA) where: Base-Base interactions energy: -447.509 where: short stacking energy: -173.461 Base-Backbone interact. energy: -0.048 local terms energy: -228.054825 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -56.361 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -768.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.917711 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -198.631 Base-Backbone interact. energy: 0.243 local terms energy: -218.336849 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -53.612 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -734.318320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.318320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.918320 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -181.027 Base-Backbone interact. energy: -0.994 local terms energy: -216.318590 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -47.668 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: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -706.140401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.140401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740401 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -157.717 Base-Backbone interact. energy: -1.406 local terms energy: -214.416965 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -41.434 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: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -640.553403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.553403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.753403 (E_RNA) where: Base-Base interactions energy: -328.607 where: short stacking energy: -139.829 Base-Backbone interact. energy: -0.852 local terms energy: -192.294697 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -31.263 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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -591.046734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.846734 (E_RNA) where: Base-Base interactions energy: -335.449 where: short stacking energy: -142.215 Base-Backbone interact. energy: 3.374 local terms energy: -143.771496 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -23.583 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -581.177523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.177523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.977523 (E_RNA) where: Base-Base interactions energy: -311.502 where: short stacking energy: -126.559 Base-Backbone interact. energy: -1.219 local terms energy: -162.256219 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -23.951 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: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -945.140819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.140819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.740819 (E_RNA) where: Base-Base interactions energy: -561.018 where: short stacking energy: -225.294 Base-Backbone interact. energy: -0.382 local terms energy: -261.340893 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -75.117 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -905.586296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.586296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.186296 (E_RNA) where: Base-Base interactions energy: -516.542 where: short stacking energy: -224.155 Base-Backbone interact. energy: -1.032 local terms energy: -265.612156 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -73.186 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -859.269071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.269071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.869071 (E_RNA) where: Base-Base interactions energy: -494.999 where: short stacking energy: -214.352 Base-Backbone interact. energy: -1.664 local terms energy: -240.206031 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -67.670 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: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -800.977835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.977835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.377835 (E_RNA) where: Base-Base interactions energy: -447.155 where: short stacking energy: -179.192 Base-Backbone interact. energy: -0.265 local terms energy: -232.957904 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -52.538 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -784.463007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.463007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.863007 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -189.450 Base-Backbone interact. energy: -1.203 local terms energy: -222.672859 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -57.392 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -728.967106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.967106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.167106 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -176.047 Base-Backbone interact. energy: -0.973 local terms energy: -194.831003 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -698.484281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.484281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.484281 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.871 local terms energy: -205.234210 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -42.866 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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -644.616996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.616996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416996 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -150.381 Base-Backbone interact. energy: -1.003 local terms energy: -185.459419 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -34.476 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -591.037351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.037351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.037351 (E_RNA) where: Base-Base interactions energy: -324.986 where: short stacking energy: -133.357 Base-Backbone interact. energy: 5.981 local terms energy: -155.032317 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -21.090 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -617.236397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.236397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.036397 (E_RNA) where: Base-Base interactions energy: -321.665 where: short stacking energy: -145.766 Base-Backbone interact. energy: -1.964 local terms energy: -178.408122 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -29.388 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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -948.071943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.071943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.671943 (E_RNA) where: Base-Base interactions energy: -559.743 where: short stacking energy: -219.983 Base-Backbone interact. energy: -3.023 local terms energy: -262.906144 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -77.127 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: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -911.989101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.989101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.389101 (E_RNA) where: Base-Base interactions energy: -528.364 where: short stacking energy: -232.822 Base-Backbone interact. energy: -0.488 local terms energy: -262.537775 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -79.039 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -867.712187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.712187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.112187 (E_RNA) where: Base-Base interactions energy: -500.310 where: short stacking energy: -212.312 Base-Backbone interact. energy: -1.565 local terms energy: -245.236447 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -782.067530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.067530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.667530 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -193.014 Base-Backbone interact. energy: -0.406 local terms energy: -229.689452 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -58.862 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: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -762.625833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.625833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.425833 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -173.557 Base-Backbone interact. energy: 1.954 local terms energy: -242.907150 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -739.644550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.644550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.044550 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.866 local terms energy: -219.752613 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -54.736 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -701.564958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564958 (E_RNA) where: Base-Base interactions energy: -383.174 where: short stacking energy: -161.892 Base-Backbone interact. energy: 2.202 local terms energy: -203.592565 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -42.853 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -651.622854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.622854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.022854 (E_RNA) where: Base-Base interactions energy: -353.101 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.937 local terms energy: -176.984863 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -33.805 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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -592.435448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.435448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.035448 (E_RNA) where: Base-Base interactions energy: -305.945 where: short stacking energy: -113.716 Base-Backbone interact. energy: -1.646 local terms energy: -171.445245 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -19.022 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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -600.474108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.674108 (E_RNA) where: Base-Base interactions energy: -307.673 where: short stacking energy: -121.488 Base-Backbone interact. energy: -0.698 local terms energy: -173.304023 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -22.805 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -943.144649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.144649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.744649 (E_RNA) where: Base-Base interactions energy: -568.865 where: short stacking energy: -227.792 Base-Backbone interact. energy: -1.187 local terms energy: -250.692469 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -74.031 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -908.159358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.159358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.559358 (E_RNA) where: Base-Base interactions energy: -532.477 where: short stacking energy: -228.637 Base-Backbone interact. energy: -0.490 local terms energy: -254.591592 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -70.445 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -870.565170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.565170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.565170 (E_RNA) where: Base-Base interactions energy: -513.083 where: short stacking energy: -220.250 Base-Backbone interact. energy: -0.586 local terms energy: -239.896331 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -66.043 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: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -821.624601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.624601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.024601 (E_RNA) where: Base-Base interactions energy: -459.206 where: short stacking energy: -213.948 Base-Backbone interact. energy: -0.501 local terms energy: -241.316763 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -62.540 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -794.716739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.716739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.116739 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -203.096 Base-Backbone interact. energy: -0.284 local terms energy: -225.873895 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -56.083 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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -740.918523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.918523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.318523 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -167.893 Base-Backbone interact. energy: 1.321 local terms energy: -200.330457 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -46.143 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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -682.770652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.770652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.370652 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.449 local terms energy: -201.713333 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -41.542 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -659.622326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.622326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.222326 (E_RNA) where: Base-Base interactions energy: -372.258 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.717 local terms energy: -173.247481 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -37.049 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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -605.751864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.751864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.351864 (E_RNA) where: Base-Base interactions energy: -322.365 where: short stacking energy: -132.768 Base-Backbone interact. energy: -1.533 local terms energy: -168.453258 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -25.407 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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -586.805728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.805728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005728 (E_RNA) where: Base-Base interactions energy: -321.739 where: short stacking energy: -124.960 Base-Backbone interact. energy: -1.281 local terms energy: -153.985913 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -28.455 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: 231 Temperature: 0.900000 Total energy: -936.139974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.139974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.739974 (E_RNA) where: Base-Base interactions energy: -556.538 where: short stacking energy: -237.469 Base-Backbone interact. energy: -0.312 local terms energy: -256.890451 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -74.292 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -914.777858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.777858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.177858 (E_RNA) where: Base-Base interactions energy: -537.741 where: short stacking energy: -236.059 Base-Backbone interact. energy: -0.807 local terms energy: -255.630278 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -72.615 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -877.639173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.639173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.239173 (E_RNA) where: Base-Base interactions energy: -513.436 where: short stacking energy: -231.267 Base-Backbone interact. energy: -0.168 local terms energy: -241.635189 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -70.235 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: 231 Temperature: 1.050000 Total energy: -797.418633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.418633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.018633 (E_RNA) where: Base-Base interactions energy: -448.831 where: short stacking energy: -199.340 Base-Backbone interact. energy: 0.892 local terms energy: -227.079924 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -63.896 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: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -781.959781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.959781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.359781 (E_RNA) where: Base-Base interactions energy: -453.270 where: short stacking energy: -191.817 Base-Backbone interact. energy: 0.490 local terms energy: -208.580298 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -61.008 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -760.532549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.532549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.132549 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -188.113 Base-Backbone interact. energy: -1.513 local terms energy: -214.701732 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -664.327726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.327726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527726 (E_RNA) where: Base-Base interactions energy: -352.861 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.605 local terms energy: -192.061653 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -644.765695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.765695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.565695 (E_RNA) where: Base-Base interactions energy: -337.260 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.526 local terms energy: -191.779863 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -30.640 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: 231 Temperature: 1.300000 Total energy: -594.456271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.056271 (E_RNA) where: Base-Base interactions energy: -307.692 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.566 local terms energy: -181.798918 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -28.581 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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -544.469687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.469687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.269687 (E_RNA) where: Base-Base interactions energy: -294.266 where: short stacking energy: -111.726 Base-Backbone interact. energy: 6.235 local terms energy: -150.238545 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -22.025 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -931.093120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.093120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.493120 (E_RNA) where: Base-Base interactions energy: -535.663 where: short stacking energy: -238.704 Base-Backbone interact. energy: -0.837 local terms energy: -273.993718 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -76.212 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: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -903.847522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.847522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.247522 (E_RNA) where: Base-Base interactions energy: -523.727 where: short stacking energy: -242.094 Base-Backbone interact. energy: -0.599 local terms energy: -258.921789 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -70.781 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: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -860.647006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.647006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.047006 (E_RNA) where: Base-Base interactions energy: -499.842 where: short stacking energy: -223.784 Base-Backbone interact. energy: -0.305 local terms energy: -239.900148 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -810.736145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.736145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.136145 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -196.231 Base-Backbone interact. energy: -0.488 local terms energy: -249.208117 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -65.137 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -739.212989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.212989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.812989 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -177.363 Base-Backbone interact. energy: -0.538 local terms energy: -205.629267 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -46.480 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -730.457241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.457241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.857241 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -178.948 Base-Backbone interact. energy: -0.451 local terms energy: -214.823084 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -50.728 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -706.341819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.341819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141819 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -191.039 Base-Backbone interact. energy: 1.227 local terms energy: -212.372489 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -55.883 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -622.534888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.534888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.734888 (E_RNA) where: Base-Base interactions energy: -328.232 where: short stacking energy: -133.197 Base-Backbone interact. energy: 0.665 local terms energy: -185.167185 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -31.850 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: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -593.803644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.603644 (E_RNA) where: Base-Base interactions energy: -315.823 where: short stacking energy: -120.049 Base-Backbone interact. energy: 2.607 local terms energy: -165.387830 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -21.530 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: 232 Temperature: 1.350000 Total energy: -596.004385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.604385 (E_RNA) where: Base-Base interactions energy: -308.473 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.519 local terms energy: -173.612949 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -26.358 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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -926.764841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.764841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.364841 (E_RNA) where: Base-Base interactions energy: -530.144 where: short stacking energy: -234.957 Base-Backbone interact. energy: -0.379 local terms energy: -273.841868 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -77.035 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: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -930.329376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.329376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.529376 (E_RNA) where: Base-Base interactions energy: -543.585 where: short stacking energy: -247.355 Base-Backbone interact. energy: -0.845 local terms energy: -267.099635 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -78.948 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -872.689697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.689697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.289697 (E_RNA) where: Base-Base interactions energy: -503.713 where: short stacking energy: -226.567 Base-Backbone interact. energy: -0.821 local terms energy: -245.755684 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -63.817 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: 233 Temperature: 1.050000 Total energy: -860.334573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.334573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.534573 (E_RNA) where: Base-Base interactions energy: -500.755 where: short stacking energy: -225.075 Base-Backbone interact. energy: -1.747 local terms energy: -239.032282 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -71.806 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -755.525821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.525821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.525821 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -180.342 Base-Backbone interact. energy: 0.915 local terms energy: -208.047334 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -713.367092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.367092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967092 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -176.372 Base-Backbone interact. energy: -0.800 local terms energy: -202.728203 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -44.818 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -693.093038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.093038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693038 (E_RNA) where: Base-Base interactions energy: -366.158 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.691 local terms energy: -203.844199 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -43.571 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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -628.715880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.715880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315880 (E_RNA) where: Base-Base interactions energy: -338.388 where: short stacking energy: -142.201 Base-Backbone interact. energy: -2.217 local terms energy: -174.709953 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -25.644 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -621.372393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.372393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.172393 (E_RNA) where: Base-Base interactions energy: -324.872 where: short stacking energy: -124.305 Base-Backbone interact. energy: -0.896 local terms energy: -180.403987 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -32.956 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: 233 Temperature: 1.350000 Total energy: -568.333157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.933157 (E_RNA) where: Base-Base interactions energy: -293.372 where: short stacking energy: -106.984 Base-Backbone interact. energy: -1.048 local terms energy: -160.513101 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -923.315285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.315285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.915285 (E_RNA) where: Base-Base interactions energy: -526.376 where: short stacking energy: -225.314 Base-Backbone interact. energy: -1.885 local terms energy: -272.653808 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -73.209 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: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -919.929088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.929088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.529088 (E_RNA) where: Base-Base interactions energy: -533.061 where: short stacking energy: -222.922 Base-Backbone interact. energy: -0.766 local terms energy: -263.701930 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -72.136 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -885.849935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.849935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.249935 (E_RNA) where: Base-Base interactions energy: -512.526 where: short stacking energy: -233.740 Base-Backbone interact. energy: -2.152 local terms energy: -250.572747 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -74.079 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -842.462322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.462322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.862322 (E_RNA) where: Base-Base interactions energy: -482.141 where: short stacking energy: -204.829 Base-Backbone interact. energy: 1.095 local terms energy: -240.816293 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -60.874 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -785.488234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.488234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.688234 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -196.388 Base-Backbone interact. energy: -0.611 local terms energy: -229.282038 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -60.287 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -742.721655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.721655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.121655 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -172.195 Base-Backbone interact. energy: 1.563 local terms energy: -221.135030 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -690.263759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.263759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063759 (E_RNA) where: Base-Base interactions energy: -380.448 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.441 local terms energy: -194.175074 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -42.926 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -628.880372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.880372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.680372 (E_RNA) where: Base-Base interactions energy: -324.766 where: short stacking energy: -121.416 Base-Backbone interact. energy: -0.628 local terms energy: -188.286300 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -24.781 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: 234 Temperature: 1.300000 Total energy: -595.090436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.690436 (E_RNA) where: Base-Base interactions energy: -304.107 where: short stacking energy: -117.214 Base-Backbone interact. energy: -2.575 local terms energy: -175.008143 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -25.992 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -568.276253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.276253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.476253 (E_RNA) where: Base-Base interactions energy: -291.521 where: short stacking energy: -106.153 Base-Backbone interact. energy: 1.060 local terms energy: -168.014825 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -18.281 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: 235 Temperature: 0.900000 Total energy: -919.917574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.917574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.317574 (E_RNA) where: Base-Base interactions energy: -541.010 where: short stacking energy: -229.533 Base-Backbone interact. energy: -1.500 local terms energy: -256.806914 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -70.021 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: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -916.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.412557 (E_RNA) where: Base-Base interactions energy: -530.827 where: short stacking energy: -221.878 Base-Backbone interact. energy: -1.679 local terms energy: -264.907305 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -79.125 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -895.705328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.705328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.105328 (E_RNA) where: Base-Base interactions energy: -506.115 where: short stacking energy: -239.755 Base-Backbone interact. energy: -1.612 local terms energy: -267.377443 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -72.886 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -838.303018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.303018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.903018 (E_RNA) where: Base-Base interactions energy: -477.184 where: short stacking energy: -188.698 Base-Backbone interact. energy: -2.520 local terms energy: -236.199354 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -56.627 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: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -786.963779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.963779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.363779 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -200.243 Base-Backbone interact. energy: 0.958 local terms energy: -225.107466 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -60.429 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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -750.187975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.187975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.787975 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -192.555 Base-Backbone interact. energy: -0.578 local terms energy: -217.957029 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -58.159 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -690.135129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.135129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.735129 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.142 local terms energy: -180.969200 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -42.921 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -652.537715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.537715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137715 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.208 local terms energy: -175.759556 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -37.141 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -625.594739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.594739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.394739 (E_RNA) where: Base-Base interactions energy: -349.900 where: short stacking energy: -134.474 Base-Backbone interact. energy: 0.695 local terms energy: -161.189550 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -23.299 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: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -583.915886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.915886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.515886 (E_RNA) where: Base-Base interactions energy: -294.071 where: short stacking energy: -119.441 Base-Backbone interact. energy: 1.051 local terms energy: -177.495871 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -912.838758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.838758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.438758 (E_RNA) where: Base-Base interactions energy: -538.142 where: short stacking energy: -236.370 Base-Backbone interact. energy: -0.862 local terms energy: -251.434634 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -69.030 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -897.469685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.469685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.869685 (E_RNA) where: Base-Base interactions energy: -525.582 where: short stacking energy: -227.588 Base-Backbone interact. energy: -1.004 local terms energy: -250.283130 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -70.205 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: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -897.112499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.112499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.312499 (E_RNA) where: Base-Base interactions energy: -525.252 where: short stacking energy: -227.413 Base-Backbone interact. energy: -1.154 local terms energy: -251.905909 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -825.761642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.761642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.361642 (E_RNA) where: Base-Base interactions energy: -482.832 where: short stacking energy: -205.885 Base-Backbone interact. energy: -0.303 local terms energy: -220.227169 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -55.917 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -739.180338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.180338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.780338 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.656 local terms energy: -201.371353 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -47.964 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -724.784295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.784295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184295 (E_RNA) where: Base-Base interactions energy: -395.538 where: short stacking energy: -169.708 Base-Backbone interact. energy: 0.196 local terms energy: -208.842142 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -43.869 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: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -724.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379717 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -150.873 Base-Backbone interact. energy: -1.779 local terms energy: -212.450459 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -663.236792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.236792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.236792 (E_RNA) where: Base-Base interactions energy: -355.265 where: short stacking energy: -158.880 Base-Backbone interact. energy: -1.003 local terms energy: -189.969075 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -40.904 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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -621.583730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.583730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.983730 (E_RNA) where: Base-Base interactions energy: -339.690 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.270 local terms energy: -170.023555 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -23.043 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -591.559742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.359742 (E_RNA) where: Base-Base interactions energy: -297.140 where: short stacking energy: -126.178 Base-Backbone interact. energy: 3.014 local terms energy: -191.233350 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -27.514 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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -908.583953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.583953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.183953 (E_RNA) where: Base-Base interactions energy: -538.914 where: short stacking energy: -219.642 Base-Backbone interact. energy: -1.751 local terms energy: -245.519623 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -60.482 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: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -916.836829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.836829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.436829 (E_RNA) where: Base-Base interactions energy: -543.285 where: short stacking energy: -233.206 Base-Backbone interact. energy: -0.746 local terms energy: -250.405836 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -69.863 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -883.550111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.550111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.950111 (E_RNA) where: Base-Base interactions energy: -514.459 where: short stacking energy: -234.213 Base-Backbone interact. energy: -1.036 local terms energy: -247.455321 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -71.093 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -828.215645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.215645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.615645 (E_RNA) where: Base-Base interactions energy: -470.925 where: short stacking energy: -203.976 Base-Backbone interact. energy: -0.096 local terms energy: -236.594111 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -63.780 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -708.177178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.177178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377178 (E_RNA) where: Base-Base interactions energy: -379.948 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.428 local terms energy: -209.001086 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -42.606 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: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -745.556035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.556035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.956035 (E_RNA) where: Base-Base interactions energy: -394.765 where: short stacking energy: -180.804 Base-Backbone interact. energy: -0.363 local terms energy: -229.827974 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -46.590 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -678.283177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.283177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.483177 (E_RNA) where: Base-Base interactions energy: -351.818 where: short stacking energy: -147.584 Base-Backbone interact. energy: -1.759 local terms energy: -205.906295 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -665.664438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.664438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.264438 (E_RNA) where: Base-Base interactions energy: -357.835 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.572 local terms energy: -184.857603 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -37.175 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -591.694153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.694153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.494153 (E_RNA) where: Base-Base interactions energy: -288.286 where: short stacking energy: -119.169 Base-Backbone interact. energy: -2.526 local terms energy: -185.682223 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -19.317 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -610.901557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.901557 (E_RNA) where: Base-Base interactions energy: -308.327 where: short stacking energy: -123.421 Base-Backbone interact. energy: -1.289 local terms energy: -184.285344 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -31.861 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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -918.027417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.027417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.427417 (E_RNA) where: Base-Base interactions energy: -543.938 where: short stacking energy: -234.332 Base-Backbone interact. energy: 3.553 local terms energy: -257.042581 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -76.354 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: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -911.026055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.026055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.626055 (E_RNA) where: Base-Base interactions energy: -534.844 where: short stacking energy: -220.655 Base-Backbone interact. energy: -1.610 local terms energy: -252.172260 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -69.715 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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -887.840882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.840882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.440882 (E_RNA) where: Base-Base interactions energy: -514.341 where: short stacking energy: -231.522 Base-Backbone interact. energy: 1.001 local terms energy: -252.100956 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -71.669 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -825.910295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.910295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.310295 (E_RNA) where: Base-Base interactions energy: -465.090 where: short stacking energy: -209.912 Base-Backbone interact. energy: -0.937 local terms energy: -239.283723 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -60.871 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -723.495548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.495548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.495548 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.571 local terms energy: -211.543297 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -758.366300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.366300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.766300 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -199.708 Base-Backbone interact. energy: -0.975 local terms energy: -193.713814 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -55.666 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -707.594059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.594059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594059 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.461 local terms energy: -205.010329 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -690.356596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.356596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756596 (E_RNA) where: Base-Base interactions energy: -380.339 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.539 local terms energy: -188.877693 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -35.637 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -607.740424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.740424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140424 (E_RNA) where: Base-Base interactions energy: -312.347 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.015 local terms energy: -174.777629 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -22.999 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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -622.043353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.043353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.843353 (E_RNA) where: Base-Base interactions energy: -326.473 where: short stacking energy: -136.401 Base-Backbone interact. energy: -0.693 local terms energy: -188.677189 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -28.958 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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -930.185431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.185431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.585431 (E_RNA) where: Base-Base interactions energy: -543.621 where: short stacking energy: -245.953 Base-Backbone interact. energy: 1.078 local terms energy: -267.042076 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -77.153 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: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -898.809120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.809120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.209120 (E_RNA) where: Base-Base interactions energy: -521.611 where: short stacking energy: -228.206 Base-Backbone interact. energy: -0.184 local terms energy: -256.414066 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -73.121 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -882.665313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.665313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.265313 (E_RNA) where: Base-Base interactions energy: -514.932 where: short stacking energy: -208.496 Base-Backbone interact. energy: -0.890 local terms energy: -244.443499 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -61.671 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -871.191063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.191063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.591063 (E_RNA) where: Base-Base interactions energy: -514.532 where: short stacking energy: -215.985 Base-Backbone interact. energy: -0.192 local terms energy: -235.866396 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -71.739 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -731.868345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.868345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.268345 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -182.586 Base-Backbone interact. energy: -0.646 local terms energy: -212.988020 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -47.329 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -751.122368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.122368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.722368 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -182.102 Base-Backbone interact. energy: -1.024 local terms energy: -215.157944 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -57.867 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -695.741732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.741732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341732 (E_RNA) where: Base-Base interactions energy: -377.284 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.639 local terms energy: -195.419604 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.360 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: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -635.775485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.775485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.175485 (E_RNA) where: Base-Base interactions energy: -350.356 where: short stacking energy: -145.158 Base-Backbone interact. energy: -1.796 local terms energy: -172.023089 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -27.910 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: 239 Temperature: 1.300000 Total energy: -601.531715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.531715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.331715 (E_RNA) where: Base-Base interactions energy: -333.631 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.069 local terms energy: -152.631538 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -25.601 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -609.799732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.799732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.399732 (E_RNA) where: Base-Base interactions energy: -322.763 where: short stacking energy: -136.270 Base-Backbone interact. energy: 1.672 local terms energy: -175.308243 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -22.601 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -931.962906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.962906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.362906 (E_RNA) where: Base-Base interactions energy: -544.218 where: short stacking energy: -248.043 Base-Backbone interact. energy: -0.579 local terms energy: -266.565541 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -74.474 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -896.529764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.529764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.129764 (E_RNA) where: Base-Base interactions energy: -525.717 where: short stacking energy: -250.484 Base-Backbone interact. energy: -1.153 local terms energy: -247.259697 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -79.924 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -899.077170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.077170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.677170 (E_RNA) where: Base-Base interactions energy: -535.411 where: short stacking energy: -222.582 Base-Backbone interact. energy: -1.824 local terms energy: -239.442444 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -65.553 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -867.416011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.416011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.816011 (E_RNA) where: Base-Base interactions energy: -516.201 where: short stacking energy: -216.815 Base-Backbone interact. energy: -0.515 local terms energy: -230.100261 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -64.962 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -732.946479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.946479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.546479 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -177.239 Base-Backbone interact. energy: -0.474 local terms energy: -217.742736 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -50.723 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -732.257686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.257686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.457686 (E_RNA) where: Base-Base interactions energy: -396.502 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.341 local terms energy: -216.614583 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -721.530068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.530068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.130068 (E_RNA) where: Base-Base interactions energy: -387.183 where: short stacking energy: -164.926 Base-Backbone interact. energy: 0.457 local terms energy: -212.404218 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -46.062 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -671.967272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.967272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767272 (E_RNA) where: Base-Base interactions energy: -361.102 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.179 local terms energy: -204.487047 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -41.444 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: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -641.899180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.899180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.299180 (E_RNA) where: Base-Base interactions energy: -344.874 where: short stacking energy: -144.146 Base-Backbone interact. energy: -2.384 local terms energy: -174.041255 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -21.128 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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -588.554715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.354715 (E_RNA) where: Base-Base interactions energy: -313.938 where: short stacking energy: -108.530 Base-Backbone interact. energy: 0.828 local terms energy: -160.245592 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -22.359 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: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -925.110804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.110804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.510804 (E_RNA) where: Base-Base interactions energy: -542.152 where: short stacking energy: -238.559 Base-Backbone interact. energy: -0.759 local terms energy: -261.600073 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -72.255 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -900.243369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.243369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.843369 (E_RNA) where: Base-Base interactions energy: -535.933 where: short stacking energy: -218.056 Base-Backbone interact. energy: -0.334 local terms energy: -241.576298 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -57.168 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -872.733819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.733819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.333819 (E_RNA) where: Base-Base interactions energy: -510.726 where: short stacking energy: -233.642 Base-Backbone interact. energy: -0.683 local terms energy: -238.925140 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -77.482 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -839.782088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.782088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.182088 (E_RNA) where: Base-Base interactions energy: -487.877 where: short stacking energy: -205.908 Base-Backbone interact. energy: -1.090 local terms energy: -230.215479 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -62.404 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -740.449128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.449128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.449128 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -178.315 Base-Backbone interact. energy: 0.122 local terms energy: -213.698459 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -737.064666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.064666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.464666 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.493 local terms energy: -204.138846 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -45.571 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -726.915618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.915618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.315618 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.416 local terms energy: -200.727758 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -641.916617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.916617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.316617 (E_RNA) where: Base-Base interactions energy: -348.669 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.598 local terms energy: -181.050152 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -36.292 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -619.705297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.705297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705297 (E_RNA) where: Base-Base interactions energy: -325.248 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.744 local terms energy: -176.712879 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -26.774 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -638.288871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.288871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288871 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -148.439 Base-Backbone interact. energy: -2.098 local terms energy: -171.936635 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -34.404 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: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -932.045530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.045530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.445530 (E_RNA) where: Base-Base interactions energy: -548.510 where: short stacking energy: -231.598 Base-Backbone interact. energy: 1.080 local terms energy: -264.015540 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -73.222 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: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -894.652316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.652316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.252316 (E_RNA) where: Base-Base interactions energy: -530.790 where: short stacking energy: -223.676 Base-Backbone interact. energy: -1.412 local terms energy: -240.050606 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -65.466 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -871.222515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.222515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.422515 (E_RNA) where: Base-Base interactions energy: -496.723 where: short stacking energy: -213.724 Base-Backbone interact. energy: -0.396 local terms energy: -255.303501 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -76.007 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -855.029137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.029137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.429137 (E_RNA) where: Base-Base interactions energy: -512.925 where: short stacking energy: -221.559 Base-Backbone interact. energy: -0.455 local terms energy: -221.049534 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -69.371 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: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -728.889867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.889867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289867 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -175.636 Base-Backbone interact. energy: -1.250 local terms energy: -211.547435 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -41.704 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: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -700.359758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.359758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959758 (E_RNA) where: Base-Base interactions energy: -378.846 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.508 local terms energy: -198.605867 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -36.896 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -695.731428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.731428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.731428 (E_RNA) where: Base-Base interactions energy: -366.213 where: short stacking energy: -156.714 Base-Backbone interact. energy: 0.814 local terms energy: -213.332599 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -43.834 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -635.003076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.003076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603076 (E_RNA) where: Base-Base interactions energy: -352.020 where: short stacking energy: -144.288 Base-Backbone interact. energy: -1.015 local terms energy: -168.567576 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -29.129 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: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -635.593542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.593542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.193542 (E_RNA) where: Base-Base interactions energy: -337.161 where: short stacking energy: -124.598 Base-Backbone interact. energy: -1.517 local terms energy: -183.515658 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -32.360 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: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -592.053839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.053839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.453839 (E_RNA) where: Base-Base interactions energy: -300.500 where: short stacking energy: -112.097 Base-Backbone interact. energy: -2.229 local terms energy: -177.724436 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -23.615 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: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -930.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.508833 (E_RNA) where: Base-Base interactions energy: -547.482 where: short stacking energy: -236.496 Base-Backbone interact. energy: -0.257 local terms energy: -260.770015 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -75.452 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: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -911.022181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.022181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.422181 (E_RNA) where: Base-Base interactions energy: -545.307 where: short stacking energy: -228.546 Base-Backbone interact. energy: -0.586 local terms energy: -244.529336 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -71.952 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: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -870.481361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.481361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.081361 (E_RNA) where: Base-Base interactions energy: -487.829 where: short stacking energy: -220.012 Base-Backbone interact. energy: -1.376 local terms energy: -258.876387 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -73.173 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -886.051258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.051258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.451258 (E_RNA) where: Base-Base interactions energy: -514.768 where: short stacking energy: -216.726 Base-Backbone interact. energy: 0.330 local terms energy: -251.013920 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -69.742 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: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -708.495366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.495366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895366 (E_RNA) where: Base-Base interactions energy: -373.572 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.316 local terms energy: -214.007252 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -41.926 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -736.253549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.253549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.653549 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -175.302 Base-Backbone interact. energy: -0.641 local terms energy: -195.755696 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -37.158 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -709.238541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.238541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.838541 (E_RNA) where: Base-Base interactions energy: -396.194 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.224 local terms energy: -190.420325 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -38.549 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -634.888791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.888791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.688791 (E_RNA) where: Base-Base interactions energy: -345.011 where: short stacking energy: -135.912 Base-Backbone interact. energy: 0.298 local terms energy: -174.975633 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -26.595 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: 243 Temperature: 1.300000 Total energy: -637.359422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.359422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.759422 (E_RNA) where: Base-Base interactions energy: -343.797 where: short stacking energy: -141.627 Base-Backbone interact. energy: -1.040 local terms energy: -171.922520 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -33.297 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: 243 Temperature: 1.350000 Total energy: -582.481249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.481249 (E_RNA) where: Base-Base interactions energy: -310.797 where: short stacking energy: -124.044 Base-Backbone interact. energy: -1.181 local terms energy: -162.502928 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -26.545 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: 244 Temperature: 0.900000 Total energy: -946.085780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.085780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.685780 (E_RNA) where: Base-Base interactions energy: -570.096 where: short stacking energy: -241.226 Base-Backbone interact. energy: 2.082 local terms energy: -255.672509 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -69.924 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -903.612735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.612735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.212735 (E_RNA) where: Base-Base interactions energy: -524.630 where: short stacking energy: -242.875 Base-Backbone interact. energy: -1.093 local terms energy: -255.490192 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -77.301 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -885.582948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.582948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.182948 (E_RNA) where: Base-Base interactions energy: -509.539 where: short stacking energy: -212.971 Base-Backbone interact. energy: -0.891 local terms energy: -252.753301 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -69.732 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: 244 Temperature: 1.050000 Total energy: -862.971679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.971679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.171679 (E_RNA) where: Base-Base interactions energy: -505.301 where: short stacking energy: -225.619 Base-Backbone interact. energy: -0.693 local terms energy: -238.177713 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -72.990 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: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -767.077223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.077223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.277223 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -196.662 Base-Backbone interact. energy: -1.115 local terms energy: -225.223578 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -55.319 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: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -719.197008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.197008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797008 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -179.235 Base-Backbone interact. energy: -0.760 local terms energy: -215.955296 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -36.885 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -733.123230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.123230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.523230 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -190.983 Base-Backbone interact. energy: -1.722 local terms energy: -202.407075 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -51.263 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: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -614.043873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.043873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.043873 (E_RNA) where: Base-Base interactions energy: -334.121 where: short stacking energy: -138.646 Base-Backbone interact. energy: -3.524 local terms energy: -168.398351 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -33.008 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: 244 Temperature: 1.300000 Total energy: -635.516536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.516536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.716536 (E_RNA) where: Base-Base interactions energy: -336.931 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.248 local terms energy: -179.536890 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -34.983 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -580.618585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.818585 (E_RNA) where: Base-Base interactions energy: -303.879 where: short stacking energy: -130.829 Base-Backbone interact. energy: 3.948 local terms energy: -170.887842 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -24.377 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: 245 Temperature: 0.900000 Total energy: -955.212821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.212821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.812821 (E_RNA) where: Base-Base interactions energy: -581.587 where: short stacking energy: -242.046 Base-Backbone interact. energy: -1.079 local terms energy: -250.147634 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -65.672 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -912.751776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.751776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.951776 (E_RNA) where: Base-Base interactions energy: -535.405 where: short stacking energy: -222.055 Base-Backbone interact. energy: 0.053 local terms energy: -258.600144 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -69.596 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -893.143781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.143781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.743781 (E_RNA) where: Base-Base interactions energy: -525.279 where: short stacking energy: -231.285 Base-Backbone interact. energy: 0.211 local terms energy: -245.676372 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -70.209 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: 245 Temperature: 1.050000 Total energy: -840.424697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.424697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.024697 (E_RNA) where: Base-Base interactions energy: -477.659 where: short stacking energy: -209.433 Base-Backbone interact. energy: -1.843 local terms energy: -238.522681 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -67.300 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: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -759.320527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.320527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.920527 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.985 local terms energy: -227.385041 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -54.933 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -749.582913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.582913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.182913 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -171.864 Base-Backbone interact. energy: 1.572 local terms energy: -219.487647 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -48.118 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: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -686.500330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.500330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.700330 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -176.393 Base-Backbone interact. energy: 0.015 local terms energy: -193.511113 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -652.456281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.456281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.856281 (E_RNA) where: Base-Base interactions energy: -328.542 where: short stacking energy: -137.292 Base-Backbone interact. energy: -1.199 local terms energy: -202.115531 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -39.369 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -640.825436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.825436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.625436 (E_RNA) where: Base-Base interactions energy: -337.427 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.020 local terms energy: -197.178557 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -32.331 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -563.303646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.303646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.903646 (E_RNA) where: Base-Base interactions energy: -291.693 where: short stacking energy: -123.915 Base-Backbone interact. energy: -1.114 local terms energy: -166.096986 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -31.378 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -953.071083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.071083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.271083 (E_RNA) where: Base-Base interactions energy: -583.106 where: short stacking energy: -239.457 Base-Backbone interact. energy: -1.211 local terms energy: -249.953519 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -69.560 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -921.122994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.122994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.522994 (E_RNA) where: Base-Base interactions energy: -545.502 where: short stacking energy: -239.438 Base-Backbone interact. energy: -1.561 local terms energy: -253.459909 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -73.936 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -888.628126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.628126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.028126 (E_RNA) where: Base-Base interactions energy: -515.662 where: short stacking energy: -227.494 Base-Backbone interact. energy: -1.878 local terms energy: -250.487840 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -74.197 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -848.607650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.607650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.807650 (E_RNA) where: Base-Base interactions energy: -489.166 where: short stacking energy: -217.159 Base-Backbone interact. energy: -1.530 local terms energy: -239.112019 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -72.617 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: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -773.379746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.379746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.579746 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -189.153 Base-Backbone interact. energy: -2.136 local terms energy: -228.633193 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -50.755 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -707.610231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.610231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810231 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.496 local terms energy: -216.796553 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -709.570336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.570336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970336 (E_RNA) where: Base-Base interactions energy: -388.961 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.207 local terms energy: -199.801690 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -660.486953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.486953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286953 (E_RNA) where: Base-Base interactions energy: -353.323 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.504 local terms energy: -191.459930 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -31.390 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -617.858367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.858367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.658367 (E_RNA) where: Base-Base interactions energy: -313.097 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.715 local terms energy: -188.845783 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -32.246 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -550.781073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.781073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.581073 (E_RNA) where: Base-Base interactions energy: -293.164 where: short stacking energy: -108.628 Base-Backbone interact. energy: 1.356 local terms energy: -152.773151 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -22.501 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -952.858364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.858364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.458364 (E_RNA) where: Base-Base interactions energy: -576.245 where: short stacking energy: -233.992 Base-Backbone interact. energy: -1.130 local terms energy: -253.083036 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -64.845 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: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -908.520512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.520512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.720512 (E_RNA) where: Base-Base interactions energy: -543.478 where: short stacking energy: -221.756 Base-Backbone interact. energy: -2.162 local terms energy: -244.080365 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -68.582 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: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -869.426817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.426817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.826817 (E_RNA) where: Base-Base interactions energy: -508.655 where: short stacking energy: -223.689 Base-Backbone interact. energy: -0.224 local terms energy: -239.948205 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -852.150650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.150650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.550650 (E_RNA) where: Base-Base interactions energy: -506.816 where: short stacking energy: -225.541 Base-Backbone interact. energy: -0.174 local terms energy: -224.561266 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -64.997 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: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -800.078175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.078175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.478175 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -196.160 Base-Backbone interact. energy: -1.886 local terms energy: -236.608499 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -64.244 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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -731.617162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.617162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217162 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.627 local terms energy: -206.514564 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -41.449 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: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -711.740149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.740149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.340149 (E_RNA) where: Base-Base interactions energy: -384.191 where: short stacking energy: -178.691 Base-Backbone interact. energy: -1.404 local terms energy: -203.745480 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -43.166 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -629.095855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.095855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.895855 (E_RNA) where: Base-Base interactions energy: -314.951 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.978 local terms energy: -197.967061 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -37.100 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: 247 Temperature: 1.300000 Total energy: -637.952906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.952906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.952906 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -138.416 Base-Backbone interact. energy: -1.389 local terms energy: -173.802393 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -28.690 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: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -545.320003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.320003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.320003 (E_RNA) where: Base-Base interactions energy: -287.827 where: short stacking energy: -120.963 Base-Backbone interact. energy: -0.809 local terms energy: -148.684399 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -28.637 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: 248 Temperature: 0.900000 Total energy: -917.948369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.948369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.348369 (E_RNA) where: Base-Base interactions energy: -548.430 where: short stacking energy: -231.158 Base-Backbone interact. energy: -0.413 local terms energy: -248.505653 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -71.710 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: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -929.955506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.955506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.355506 (E_RNA) where: Base-Base interactions energy: -568.325 where: short stacking energy: -225.687 Base-Backbone interact. energy: -1.680 local terms energy: -239.350595 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -70.463 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: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -857.390501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.390501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.990501 (E_RNA) where: Base-Base interactions energy: -501.147 where: short stacking energy: -229.160 Base-Backbone interact. energy: -0.777 local terms energy: -233.065899 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -63.335 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: 248 Temperature: 1.050000 Total energy: -833.505050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.505050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.105050 (E_RNA) where: Base-Base interactions energy: -472.172 where: short stacking energy: -196.355 Base-Backbone interact. energy: -0.739 local terms energy: -238.193846 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -62.336 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -798.429989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.429989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.029989 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -192.571 Base-Backbone interact. energy: -0.332 local terms energy: -240.932509 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -60.387 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -735.306906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.306906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.306906 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -161.826 Base-Backbone interact. energy: -2.351 local terms energy: -220.733385 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -710.400402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.400402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800402 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.445 local terms energy: -205.522341 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -612.234385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.234385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.634385 (E_RNA) where: Base-Base interactions energy: -330.980 where: short stacking energy: -131.685 Base-Backbone interact. energy: 0.985 local terms energy: -170.639374 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -615.940992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.940992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.340992 (E_RNA) where: Base-Base interactions energy: -323.151 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.025 local terms energy: -172.164311 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -26.965 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: 248 Temperature: 1.350000 Total energy: -589.056024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.456024 (E_RNA) where: Base-Base interactions energy: -306.244 where: short stacking energy: -124.235 Base-Backbone interact. energy: -2.382 local terms energy: -168.829885 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -26.708 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -915.050929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.050929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.650929 (E_RNA) where: Base-Base interactions energy: -538.136 where: short stacking energy: -223.651 Base-Backbone interact. energy: -0.650 local terms energy: -253.864734 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -69.557 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: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -913.635876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.635876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.835876 (E_RNA) where: Base-Base interactions energy: -556.037 where: short stacking energy: -223.651 Base-Backbone interact. energy: 7.557 local terms energy: -246.355973 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -58.024 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: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -851.422043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.422043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.622043 (E_RNA) where: Base-Base interactions energy: -488.852 where: short stacking energy: -220.235 Base-Backbone interact. energy: -0.678 local terms energy: -243.092046 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -813.159265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.159265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.759265 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -194.737 Base-Backbone interact. energy: -1.948 local terms energy: -247.316272 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -65.234 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -842.809403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.809403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.409403 (E_RNA) where: Base-Base interactions energy: -492.355 where: short stacking energy: -197.105 Base-Backbone interact. energy: -1.230 local terms energy: -226.824886 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -56.562 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -788.001473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.001473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.601473 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -196.124 Base-Backbone interact. energy: -0.343 local terms energy: -218.854119 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -58.978 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -687.229210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.229210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.629210 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -167.240 Base-Backbone interact. energy: 1.805 local terms energy: -184.905420 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -616.038593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.038593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.838593 (E_RNA) where: Base-Base interactions energy: -329.574 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.831 local terms energy: -179.433336 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -35.623 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: 249 Temperature: 1.300000 Total energy: -637.992088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.992088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.192088 (E_RNA) where: Base-Base interactions energy: -351.898 where: short stacking energy: -144.803 Base-Backbone interact. energy: 0.252 local terms energy: -167.546147 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -35.575 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -575.907479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.907479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.907479 (E_RNA) where: Base-Base interactions energy: -305.840 where: short stacking energy: -129.569 Base-Backbone interact. energy: 2.010 local terms energy: -155.077946 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -22.518 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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -935.287652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.287652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.487652 (E_RNA) where: Base-Base interactions energy: -545.156 where: short stacking energy: -222.759 Base-Backbone interact. energy: -2.695 local terms energy: -268.636826 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -73.674 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: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -928.069836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.069836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.669836 (E_RNA) where: Base-Base interactions energy: -563.306 where: short stacking energy: -233.686 Base-Backbone interact. energy: -1.118 local terms energy: -241.245516 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -67.824 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -848.250945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.250945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.650945 (E_RNA) where: Base-Base interactions energy: -471.493 where: short stacking energy: -211.236 Base-Backbone interact. energy: -0.828 local terms energy: -255.330251 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -789.825278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.825278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.825278 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -221.791 Base-Backbone interact. energy: -0.387 local terms energy: -224.606625 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -814.821859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.821859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.421859 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -208.948 Base-Backbone interact. energy: -0.171 local terms energy: -244.251036 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -65.918 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -816.348457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.348457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.948457 (E_RNA) where: Base-Base interactions energy: -465.016 where: short stacking energy: -185.914 Base-Backbone interact. energy: 0.455 local terms energy: -229.386822 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -63.064 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: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -690.285291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.285291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685291 (E_RNA) where: Base-Base interactions energy: -361.231 where: short stacking energy: -158.675 Base-Backbone interact. energy: -1.033 local terms energy: -207.420982 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -587.386759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.386759 (E_RNA) where: Base-Base interactions energy: -294.407 where: short stacking energy: -124.851 Base-Backbone interact. energy: 0.459 local terms energy: -194.438621 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -31.823 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -657.263802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.263802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.263802 (E_RNA) where: Base-Base interactions energy: -361.615 where: short stacking energy: -138.389 Base-Backbone interact. energy: -1.384 local terms energy: -177.265141 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -38.091 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -579.790127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.190127 (E_RNA) where: Base-Base interactions energy: -295.156 where: short stacking energy: -135.146 Base-Backbone interact. energy: 1.697 local terms energy: -183.730907 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -905.793558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.793558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.393558 (E_RNA) where: Base-Base interactions energy: -531.420 where: short stacking energy: -228.111 Base-Backbone interact. energy: -0.350 local terms energy: -251.624109 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -71.029 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -936.917004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.917004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.117004 (E_RNA) where: Base-Base interactions energy: -569.929 where: short stacking energy: -225.964 Base-Backbone interact. energy: 0.674 local terms energy: -248.862041 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -64.664 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: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -842.644228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.644228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.244228 (E_RNA) where: Base-Base interactions energy: -470.110 where: short stacking energy: -204.642 Base-Backbone interact. energy: -0.965 local terms energy: -249.169194 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -65.895 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -805.609253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.609253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.009253 (E_RNA) where: Base-Base interactions energy: -449.567 where: short stacking energy: -187.719 Base-Backbone interact. energy: -0.562 local terms energy: -234.880545 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -56.615 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -810.084768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.084768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.084768 (E_RNA) where: Base-Base interactions energy: -469.039 where: short stacking energy: -219.519 Base-Backbone interact. energy: -1.163 local terms energy: -222.882072 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -797.463435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.463435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.463435 (E_RNA) where: Base-Base interactions energy: -451.316 where: short stacking energy: -195.470 Base-Backbone interact. energy: 0.503 local terms energy: -229.650511 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -714.476374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.476374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876374 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.728 local terms energy: -203.605259 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -640.751987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.751987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751987 (E_RNA) where: Base-Base interactions energy: -339.316 where: short stacking energy: -140.764 Base-Backbone interact. energy: -1.019 local terms energy: -183.417193 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -31.967 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -616.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.988441 (E_RNA) where: Base-Base interactions energy: -329.111 where: short stacking energy: -140.159 Base-Backbone interact. energy: -1.744 local terms energy: -174.133789 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -37.403 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -611.986406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.986406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.586406 (E_RNA) where: Base-Base interactions energy: -322.806 where: short stacking energy: -134.552 Base-Backbone interact. energy: -1.386 local terms energy: -174.394477 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -30.008 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: 252 Temperature: 0.900000 Total energy: -957.333326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.333326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.733326 (E_RNA) where: Base-Base interactions energy: -577.722 where: short stacking energy: -231.417 Base-Backbone interact. energy: -1.183 local terms energy: -257.827843 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -70.271 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -909.440291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.440291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.040291 (E_RNA) where: Base-Base interactions energy: -530.664 where: short stacking energy: -238.624 Base-Backbone interact. energy: -1.646 local terms energy: -254.729421 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -75.186 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -853.820292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.820292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.420292 (E_RNA) where: Base-Base interactions energy: -484.961 where: short stacking energy: -206.629 Base-Backbone interact. energy: -0.563 local terms energy: -245.896176 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -60.602 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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -824.809199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.809199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.209199 (E_RNA) where: Base-Base interactions energy: -453.216 where: short stacking energy: -200.924 Base-Backbone interact. energy: -1.679 local terms energy: -249.314285 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -60.252 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: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -804.317714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.317714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.917714 (E_RNA) where: Base-Base interactions energy: -454.918 where: short stacking energy: -206.773 Base-Backbone interact. energy: -0.563 local terms energy: -226.435955 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -68.787 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -781.815007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.815007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.415007 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -176.395 Base-Backbone interact. energy: -0.413 local terms energy: -230.970276 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -52.527 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -711.481495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.481495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.881495 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.891 local terms energy: -203.333167 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -643.376946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.376946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.376946 (E_RNA) where: Base-Base interactions energy: -319.403 where: short stacking energy: -132.531 Base-Backbone interact. energy: -1.569 local terms energy: -205.405442 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -37.940 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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -602.143000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.143000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.743000 (E_RNA) where: Base-Base interactions energy: -324.869 where: short stacking energy: -139.833 Base-Backbone interact. energy: 8.529 local terms energy: -172.402615 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -26.859 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -565.617243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.417243 (E_RNA) where: Base-Base interactions energy: -285.496 where: short stacking energy: -123.894 Base-Backbone interact. energy: -1.239 local terms energy: -172.683048 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -22.169 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -936.459529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.459529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.059529 (E_RNA) where: Base-Base interactions energy: -561.722 where: short stacking energy: -228.928 Base-Backbone interact. energy: 0.074 local terms energy: -252.411541 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -63.795 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: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -909.783456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.783456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.383456 (E_RNA) where: Base-Base interactions energy: -535.961 where: short stacking energy: -212.244 Base-Backbone interact. energy: -1.508 local terms energy: -249.914673 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -71.248 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -870.142488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.742489 (E_RNA) where: Base-Base interactions energy: -504.167 where: short stacking energy: -233.609 Base-Backbone interact. energy: -0.951 local terms energy: -251.624092 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -68.795 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -854.134009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.134009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.534009 (E_RNA) where: Base-Base interactions energy: -497.838 where: short stacking energy: -211.922 Base-Backbone interact. energy: -1.289 local terms energy: -234.406795 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -65.688 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -731.710227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.710227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.310227 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -170.217 Base-Backbone interact. energy: 0.553 local terms energy: -199.388947 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -46.019 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -790.159359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.159359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.159359 (E_RNA) where: Base-Base interactions energy: -449.550 where: short stacking energy: -199.113 Base-Backbone interact. energy: -0.173 local terms energy: -223.436501 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -715.420038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.420038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620038 (E_RNA) where: Base-Base interactions energy: -402.715 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.974 local terms energy: -192.930481 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -640.973813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.973813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.373813 (E_RNA) where: Base-Base interactions energy: -334.964 where: short stacking energy: -138.064 Base-Backbone interact. energy: -1.673 local terms energy: -183.737101 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -31.039 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -605.388225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.388225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.988225 (E_RNA) where: Base-Base interactions energy: -326.994 where: short stacking energy: -137.054 Base-Backbone interact. energy: 3.882 local terms energy: -168.876044 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -30.530 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -571.825809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.225809 (E_RNA) where: Base-Base interactions energy: -299.056 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.779 local terms energy: -169.391035 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -933.070287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.070287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.670287 (E_RNA) where: Base-Base interactions energy: -562.062 where: short stacking energy: -235.806 Base-Backbone interact. energy: -0.782 local terms energy: -247.826733 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -71.506 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -912.160323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.160323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.760323 (E_RNA) where: Base-Base interactions energy: -536.018 where: short stacking energy: -234.405 Base-Backbone interact. energy: -0.840 local terms energy: -252.902361 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -71.810 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: 254 Temperature: 1.000000 Total energy: -892.168020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.168020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.568020 (E_RNA) where: Base-Base interactions energy: -512.886 where: short stacking energy: -237.644 Base-Backbone interact. energy: -0.479 local terms energy: -258.203552 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -75.608 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -818.302041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.302041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.102041 (E_RNA) where: Base-Base interactions energy: -475.877 where: short stacking energy: -205.372 Base-Backbone interact. energy: -0.574 local terms energy: -226.651582 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -733.702826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.702826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.102826 (E_RNA) where: Base-Base interactions energy: -419.412 where: short stacking energy: -185.316 Base-Backbone interact. energy: -1.827 local terms energy: -200.864016 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -753.966601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.966601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.366601 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -192.622 Base-Backbone interact. energy: -0.551 local terms energy: -213.587215 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -52.208 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -720.748711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.748711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.348711 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.887 local terms energy: -193.726580 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -42.700 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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -658.765261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.765261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965261 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.489 local terms energy: -187.969660 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -39.370 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -619.703591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.703591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.903591 (E_RNA) where: Base-Base interactions energy: -329.400 where: short stacking energy: -134.739 Base-Backbone interact. energy: 0.595 local terms energy: -181.098982 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -28.682 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: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -565.202888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.002888 (E_RNA) where: Base-Base interactions energy: -281.305 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.872 local terms energy: -176.826387 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -21.013 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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -926.470484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.470484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.070484 (E_RNA) where: Base-Base interactions energy: -547.091 where: short stacking energy: -226.315 Base-Backbone interact. energy: -0.516 local terms energy: -256.464348 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -65.187 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -901.222216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.222216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.622216 (E_RNA) where: Base-Base interactions energy: -526.537 where: short stacking energy: -228.181 Base-Backbone interact. energy: -0.701 local terms energy: -253.384121 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -69.281 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -881.048897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.048897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.448897 (E_RNA) where: Base-Base interactions energy: -498.460 where: short stacking energy: -231.748 Base-Backbone interact. energy: -0.307 local terms energy: -261.681614 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -71.883 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -833.916061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.916061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.516061 (E_RNA) where: Base-Base interactions energy: -479.842 where: short stacking energy: -207.430 Base-Backbone interact. energy: 0.750 local terms energy: -232.424109 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -64.556 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: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -781.676358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.676358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.276358 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -170.460 Base-Backbone interact. energy: -1.045 local terms energy: -225.570746 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -51.145 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -758.119791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.119791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.319791 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -176.113 Base-Backbone interact. energy: -0.330 local terms energy: -223.776621 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -706.588598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.588598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988598 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.932 local terms energy: -207.515857 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -594.808367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.808367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.208367 (E_RNA) where: Base-Base interactions energy: -305.127 where: short stacking energy: -121.856 Base-Backbone interact. energy: 1.060 local terms energy: -179.141230 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -23.916 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: 255 Temperature: 1.300000 Total energy: -615.405355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.405355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.805355 (E_RNA) where: Base-Base interactions energy: -320.171 where: short stacking energy: -130.542 Base-Backbone interact. energy: 0.902 local terms energy: -175.536168 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -32.097 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: 255 Temperature: 1.350000 Total energy: -548.745541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.745541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.345541 (E_RNA) where: Base-Base interactions energy: -291.794 where: short stacking energy: -117.616 Base-Backbone interact. energy: 1.388 local terms energy: -153.939941 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -15.209 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -926.424439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.424439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.624439 (E_RNA) where: Base-Base interactions energy: -553.451 where: short stacking energy: -230.900 Base-Backbone interact. energy: -1.833 local terms energy: -252.341133 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -73.346 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -900.441045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.441045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.441045 (E_RNA) where: Base-Base interactions energy: -517.314 where: short stacking energy: -237.924 Base-Backbone interact. energy: -2.739 local terms energy: -263.387608 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -77.432 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: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -847.264411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.264411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.864411 (E_RNA) where: Base-Base interactions energy: -480.531 where: short stacking energy: -225.124 Base-Backbone interact. energy: -0.259 local terms energy: -244.074572 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -67.870 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -798.727621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.727621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.127621 (E_RNA) where: Base-Base interactions energy: -445.494 where: short stacking energy: -197.439 Base-Backbone interact. energy: -1.940 local terms energy: -230.693836 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -57.745 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -772.175631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.175631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.775631 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -182.948 Base-Backbone interact. energy: 0.019 local terms energy: -225.901363 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -51.895 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -728.157733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.157733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557733 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -181.816 Base-Backbone interact. energy: -1.134 local terms energy: -215.786636 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -54.588 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -729.255260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.255260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.855260 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.984 local terms energy: -205.197856 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -43.883 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -652.817284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.817284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.417284 (E_RNA) where: Base-Base interactions energy: -348.456 where: short stacking energy: -150.044 Base-Backbone interact. energy: -1.250 local terms energy: -189.711860 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -36.833 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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -581.836818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.836818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.836818 (E_RNA) where: Base-Base interactions energy: -294.803 where: short stacking energy: -124.338 Base-Backbone interact. energy: 1.921 local terms energy: -171.955128 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -21.057 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: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -527.052575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.052575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.652575 (E_RNA) where: Base-Base interactions energy: -260.655 where: short stacking energy: -101.653 Base-Backbone interact. energy: 0.351 local terms energy: -162.349129 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -16.493 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -948.918107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.918107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.918107 (E_RNA) where: Base-Base interactions energy: -562.764 where: short stacking energy: -239.139 Base-Backbone interact. energy: -1.744 local terms energy: -267.409738 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -68.185 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: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -916.126813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.126813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.726813 (E_RNA) where: Base-Base interactions energy: -535.040 where: short stacking energy: -234.507 Base-Backbone interact. energy: -2.456 local terms energy: -256.230266 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -66.555 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: 257 Temperature: 1.000000 Total energy: -853.923939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.923939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.523939 (E_RNA) where: Base-Base interactions energy: -489.781 where: short stacking energy: -213.249 Base-Backbone interact. energy: -0.622 local terms energy: -241.120218 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -65.420 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: 257 Temperature: 1.050000 Total energy: -778.977499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.977499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.177499 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -198.988 Base-Backbone interact. energy: -0.403 local terms energy: -232.122268 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -60.106 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -782.701014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.701014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.701014 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -196.867 Base-Backbone interact. energy: -2.294 local terms energy: -231.142695 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -741.031374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.031374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.231374 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -185.344 Base-Backbone interact. energy: -0.382 local terms energy: -214.543597 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -56.920 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -689.120692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.120692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720692 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.850 local terms energy: -183.734918 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -38.785 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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -655.600768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.600768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.600769 (E_RNA) where: Base-Base interactions energy: -365.813 where: short stacking energy: -150.912 Base-Backbone interact. energy: -5.436 local terms energy: -176.352274 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -35.282 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: 257 Temperature: 1.300000 Total energy: -586.986898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.586898 (E_RNA) where: Base-Base interactions energy: -302.831 where: short stacking energy: -123.543 Base-Backbone interact. energy: -0.677 local terms energy: -170.079718 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -22.826 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -581.498477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.498477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.298477 (E_RNA) where: Base-Base interactions energy: -304.427 where: short stacking energy: -123.175 Base-Backbone interact. energy: 0.548 local terms energy: -171.419478 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -27.991 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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -927.756971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.756971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.356971 (E_RNA) where: Base-Base interactions energy: -558.335 where: short stacking energy: -236.376 Base-Backbone interact. energy: -1.862 local terms energy: -245.159688 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -68.665 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -895.282143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.282143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.682143 (E_RNA) where: Base-Base interactions energy: -523.374 where: short stacking energy: -220.849 Base-Backbone interact. energy: -0.490 local terms energy: -250.817557 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -64.519 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -868.389879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.389879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.989879 (E_RNA) where: Base-Base interactions energy: -485.513 where: short stacking energy: -218.885 Base-Backbone interact. energy: -1.416 local terms energy: -259.060595 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -70.126 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: 258 Temperature: 1.050000 Total energy: -775.407239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.407239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.007239 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -191.079 Base-Backbone interact. energy: -0.887 local terms energy: -231.155764 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -53.564 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: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -777.768511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.768511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.168511 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -191.328 Base-Backbone interact. energy: -0.899 local terms energy: -221.882191 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -55.069 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: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -750.787145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.787145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.987145 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -205.146 Base-Backbone interact. energy: 0.759 local terms energy: -208.599706 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -694.293924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.293924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493924 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -166.268 Base-Backbone interact. energy: -1.202 local terms energy: -180.359346 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -634.428965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.428965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.028965 (E_RNA) where: Base-Base interactions energy: -348.434 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.596 local terms energy: -171.998256 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -29.108 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -589.906256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.906256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.106256 (E_RNA) where: Base-Base interactions energy: -306.877 where: short stacking energy: -123.721 Base-Backbone interact. energy: 0.257 local terms energy: -173.485848 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -30.844 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: 258 Temperature: 1.350000 Total energy: -595.826410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426410 (E_RNA) where: Base-Base interactions energy: -305.687 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.578 local terms energy: -167.162211 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -25.022 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: 259 Temperature: 0.900000 Total energy: -940.324969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.324969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.924969 (E_RNA) where: Base-Base interactions energy: -553.735 where: short stacking energy: -246.024 Base-Backbone interact. energy: -1.065 local terms energy: -263.124644 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -70.107 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -891.261186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.261186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.861186 (E_RNA) where: Base-Base interactions energy: -508.893 where: short stacking energy: -234.442 Base-Backbone interact. energy: -0.973 local terms energy: -258.995619 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -71.682 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -867.920390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.920390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.320390 (E_RNA) where: Base-Base interactions energy: -509.242 where: short stacking energy: -229.566 Base-Backbone interact. energy: -0.668 local terms energy: -237.409982 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -67.498 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -813.062660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.062660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.262660 (E_RNA) where: Base-Base interactions energy: -456.051 where: short stacking energy: -199.540 Base-Backbone interact. energy: -1.062 local terms energy: -237.149108 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -54.796 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -752.467484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.467484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.867484 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -191.342 Base-Backbone interact. energy: -0.635 local terms energy: -208.124582 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -52.554 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: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -732.673648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.673648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.073648 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -178.704 Base-Backbone interact. energy: -0.766 local terms energy: -225.586309 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -53.021 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -695.504858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.504858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304858 (E_RNA) where: Base-Base interactions energy: -386.941 where: short stacking energy: -173.788 Base-Backbone interact. energy: 0.061 local terms energy: -193.425388 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -46.180 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -654.447199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.447199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.647199 (E_RNA) where: Base-Base interactions energy: -367.143 where: short stacking energy: -151.940 Base-Backbone interact. energy: -1.851 local terms energy: -175.653200 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -35.191 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -577.992180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.992180 (E_RNA) where: Base-Base interactions energy: -301.967 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.314 local terms energy: -176.711709 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -39.306 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -590.421317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.421317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.021317 (E_RNA) where: Base-Base interactions energy: -294.789 where: short stacking energy: -110.578 Base-Backbone interact. energy: 0.225 local terms energy: -173.456938 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -26.746 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -893.880453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.880453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.480453 (E_RNA) where: Base-Base interactions energy: -508.363 where: short stacking energy: -230.418 Base-Backbone interact. energy: -0.435 local terms energy: -262.682110 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -72.820 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: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -914.549032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.549032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.149032 (E_RNA) where: Base-Base interactions energy: -540.183 where: short stacking energy: -226.631 Base-Backbone interact. energy: -0.919 local terms energy: -251.047262 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -71.006 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -899.604241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.604241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.004241 (E_RNA) where: Base-Base interactions energy: -533.081 where: short stacking energy: -232.533 Base-Backbone interact. energy: -1.698 local terms energy: -244.225256 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -785.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.855886 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -183.234 Base-Backbone interact. energy: -1.836 local terms energy: -237.285433 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -61.114 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -779.372266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.372266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.972266 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -188.903 Base-Backbone interact. energy: -0.784 local terms energy: -213.802388 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -58.411 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -720.056361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.056361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.456361 (E_RNA) where: Base-Base interactions energy: -385.217 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.486 local terms energy: -213.754223 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -41.313 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -695.669993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.669993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869993 (E_RNA) where: Base-Base interactions energy: -386.375 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.070 local terms energy: -190.425612 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -616.563711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.563711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.763711 (E_RNA) where: Base-Base interactions energy: -320.005 where: short stacking energy: -122.796 Base-Backbone interact. energy: 0.285 local terms energy: -187.043503 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -26.749 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -602.588552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.188552 (E_RNA) where: Base-Base interactions energy: -309.273 where: short stacking energy: -128.118 Base-Backbone interact. energy: 1.605 local terms energy: -181.520020 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -30.194 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -547.221325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.221325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.221325 (E_RNA) where: Base-Base interactions energy: -289.578 where: short stacking energy: -111.126 Base-Backbone interact. energy: -0.999 local terms energy: -139.644661 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -17.461 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: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -918.583057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.583057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.183057 (E_RNA) where: Base-Base interactions energy: -527.397 where: short stacking energy: -242.504 Base-Backbone interact. energy: -0.395 local terms energy: -268.391132 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -70.135 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: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -919.631676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.631676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.231676 (E_RNA) where: Base-Base interactions energy: -551.008 where: short stacking energy: -214.929 Base-Backbone interact. energy: -0.644 local terms energy: -245.580493 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -70.091 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: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -903.998032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.998032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.398032 (E_RNA) where: Base-Base interactions energy: -524.041 where: short stacking energy: -219.995 Base-Backbone interact. energy: -1.043 local terms energy: -258.313805 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -75.037 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -793.714930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.714930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.114930 (E_RNA) where: Base-Base interactions energy: -449.166 where: short stacking energy: -198.474 Base-Backbone interact. energy: -0.456 local terms energy: -223.493211 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -68.887 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -794.085936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.085936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.685936 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -182.158 Base-Backbone interact. energy: -1.049 local terms energy: -233.142195 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -58.208 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: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -715.525161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.525161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125161 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -158.055 Base-Backbone interact. energy: 0.541 local terms energy: -199.931930 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -42.544 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -732.237914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.237914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.637914 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -190.391 Base-Backbone interact. energy: -0.797 local terms energy: -213.903530 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -651.654795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.654795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.254795 (E_RNA) where: Base-Base interactions energy: -345.576 where: short stacking energy: -153.845 Base-Backbone interact. energy: -1.687 local terms energy: -181.990940 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -33.241 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: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -605.766376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.566376 (E_RNA) where: Base-Base interactions energy: -322.290 where: short stacking energy: -125.581 Base-Backbone interact. energy: -1.662 local terms energy: -166.614458 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -22.442 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: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -543.190714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.190714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.590714 (E_RNA) where: Base-Base interactions energy: -254.307 where: short stacking energy: -108.575 Base-Backbone interact. energy: 5.798 local terms energy: -192.082368 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -947.105179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.105179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.705179 (E_RNA) where: Base-Base interactions energy: -559.643 where: short stacking energy: -236.531 Base-Backbone interact. energy: -1.215 local terms energy: -263.846657 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -70.987 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: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -891.545992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.545992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.145992 (E_RNA) where: Base-Base interactions energy: -511.396 where: short stacking energy: -218.464 Base-Backbone interact. energy: 0.248 local terms energy: -257.997905 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -71.104 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: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -880.805506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.805506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.405506 (E_RNA) where: Base-Base interactions energy: -518.603 where: short stacking energy: -204.825 Base-Backbone interact. energy: -1.624 local terms energy: -238.178686 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -62.310 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: 262 Temperature: 1.050000 Total energy: -807.844566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.844566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.044566 (E_RNA) where: Base-Base interactions energy: -454.417 where: short stacking energy: -213.774 Base-Backbone interact. energy: -0.421 local terms energy: -234.206718 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -64.950 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: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -765.547515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.547515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.947515 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -178.867 Base-Backbone interact. energy: -4.051 local terms energy: -205.070948 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -45.904 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -691.983357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.983357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983357 (E_RNA) where: Base-Base interactions energy: -373.269 where: short stacking energy: -160.918 Base-Backbone interact. energy: -1.196 local terms energy: -200.517710 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -723.894738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.894738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.494738 (E_RNA) where: Base-Base interactions energy: -406.791 where: short stacking energy: -179.864 Base-Backbone interact. energy: 0.972 local terms energy: -195.675516 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -50.071 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: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -631.034578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.034578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.434578 (E_RNA) where: Base-Base interactions energy: -336.022 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.557 local terms energy: -182.854872 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -31.677 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -587.700815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.900815 (E_RNA) where: Base-Base interactions energy: -315.062 where: short stacking energy: -119.552 Base-Backbone interact. energy: 0.014 local terms energy: -162.852984 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -20.128 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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -567.279871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.879871 (E_RNA) where: Base-Base interactions energy: -293.318 where: short stacking energy: -112.678 Base-Backbone interact. energy: -3.125 local terms energy: -157.436613 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -18.915 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: 263 Temperature: 0.900000 Total energy: -945.437631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.437631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.037631 (E_RNA) where: Base-Base interactions energy: -559.313 where: short stacking energy: -234.182 Base-Backbone interact. energy: -0.450 local terms energy: -263.274313 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -69.739 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: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -892.074718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.074718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.474718 (E_RNA) where: Base-Base interactions energy: -499.604 where: short stacking energy: -220.454 Base-Backbone interact. energy: -1.967 local terms energy: -269.903569 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -71.095 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: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -891.926544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.926544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.526544 (E_RNA) where: Base-Base interactions energy: -527.941 where: short stacking energy: -217.094 Base-Backbone interact. energy: -0.767 local terms energy: -240.818410 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -71.753 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -793.548530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.548530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.948530 (E_RNA) where: Base-Base interactions energy: -452.228 where: short stacking energy: -188.662 Base-Backbone interact. energy: -3.053 local terms energy: -217.667659 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -54.004 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -812.881708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.881708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.081708 (E_RNA) where: Base-Base interactions energy: -465.856 where: short stacking energy: -201.004 Base-Backbone interact. energy: -0.798 local terms energy: -227.428025 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -58.731 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -749.060716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.060716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.460716 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -180.136 Base-Backbone interact. energy: -1.653 local terms energy: -226.592747 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -54.587 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -713.510886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.510886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.910886 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -164.552 Base-Backbone interact. energy: 1.213 local terms energy: -208.346894 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -666.048756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.048756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448756 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.664 local terms energy: -188.650828 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -37.454 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -613.308357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.308357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.108357 (E_RNA) where: Base-Base interactions energy: -328.541 where: short stacking energy: -132.551 Base-Backbone interact. energy: 0.975 local terms energy: -170.542199 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -26.810 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: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -587.103260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.303260 (E_RNA) where: Base-Base interactions energy: -313.107 where: short stacking energy: -124.417 Base-Backbone interact. energy: -1.242 local terms energy: -162.954736 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -27.772 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: 264 Temperature: 0.900000 Total energy: -950.797692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.797692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.197692 (E_RNA) where: Base-Base interactions energy: -567.461 where: short stacking energy: -229.436 Base-Backbone interact. energy: -1.277 local terms energy: -261.459597 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -71.235 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -869.543623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.543623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.943623 (E_RNA) where: Base-Base interactions energy: -504.286 where: short stacking energy: -220.399 Base-Backbone interact. energy: -0.944 local terms energy: -243.713571 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -66.348 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: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -810.877050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.877050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.477050 (E_RNA) where: Base-Base interactions energy: -460.044 where: short stacking energy: -206.070 Base-Backbone interact. energy: -1.038 local terms energy: -227.394412 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -56.823 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -873.789134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.789134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.389134 (E_RNA) where: Base-Base interactions energy: -501.694 where: short stacking energy: -209.563 Base-Backbone interact. energy: -0.619 local terms energy: -249.076209 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -67.659 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -810.643215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.643215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.843215 (E_RNA) where: Base-Base interactions energy: -459.124 where: short stacking energy: -199.011 Base-Backbone interact. energy: 3.313 local terms energy: -236.032202 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -62.146 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -748.927659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.927659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.127659 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -183.639 Base-Backbone interact. energy: -0.686 local terms energy: -206.047906 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -673.925555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.925555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.525555 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -147.502 Base-Backbone interact. energy: -1.466 local terms energy: -175.018678 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -37.306 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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -696.696576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.696576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896576 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -162.317 Base-Backbone interact. energy: 0.516 local terms energy: -197.021044 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -43.512 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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -586.706671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.706671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.306671 (E_RNA) where: Base-Base interactions energy: -304.738 where: short stacking energy: -128.497 Base-Backbone interact. energy: 1.031 local terms energy: -178.599044 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -24.132 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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -550.207301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.207301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.807301 (E_RNA) where: Base-Base interactions energy: -299.513 where: short stacking energy: -109.506 Base-Backbone interact. energy: 2.636 local terms energy: -139.930287 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -1.705 tors. eta vs tors. theta energy: -12.999 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: 265 Temperature: 0.900000 Total energy: -953.213363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.213363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.813363 (E_RNA) where: Base-Base interactions energy: -577.843 where: short stacking energy: -236.570 Base-Backbone interact. energy: -0.995 local terms energy: -251.974771 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -69.068 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -877.975102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.975102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.175102 (E_RNA) where: Base-Base interactions energy: -501.243 where: short stacking energy: -215.658 Base-Backbone interact. energy: -1.070 local terms energy: -256.861970 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -71.774 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: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -795.490136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.490136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.090136 (E_RNA) where: Base-Base interactions energy: -447.145 where: short stacking energy: -202.962 Base-Backbone interact. energy: -0.398 local terms energy: -225.546609 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -57.340 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -873.188872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.188872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.588872 (E_RNA) where: Base-Base interactions energy: -510.932 where: short stacking energy: -213.145 Base-Backbone interact. energy: -1.607 local terms energy: -240.049001 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -61.423 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -814.850911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.850911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.450911 (E_RNA) where: Base-Base interactions energy: -473.927 where: short stacking energy: -187.806 Base-Backbone interact. energy: -1.182 local terms energy: -217.341516 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -58.073 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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -762.274222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.274222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.674222 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -184.981 Base-Backbone interact. energy: -1.736 local terms energy: -224.593436 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -50.091 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: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -677.891571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.891571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.491571 (E_RNA) where: Base-Base interactions energy: -347.029 where: short stacking energy: -136.336 Base-Backbone interact. energy: -1.210 local terms energy: -207.252590 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -36.819 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -697.831906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.831906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231906 (E_RNA) where: Base-Base interactions energy: -399.832 where: short stacking energy: -169.860 Base-Backbone interact. energy: 0.061 local terms energy: -177.460729 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -48.524 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: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -572.808307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.808307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.408307 (E_RNA) where: Base-Base interactions energy: -289.455 where: short stacking energy: -117.520 Base-Backbone interact. energy: -1.589 local terms energy: -177.364200 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -34.087 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -535.071191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.071191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.871191 (E_RNA) where: Base-Base interactions energy: -281.866 where: short stacking energy: -98.612 Base-Backbone interact. energy: -0.898 local terms energy: -146.107816 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -18.959 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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -945.389108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.389108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.389108 (E_RNA) where: Base-Base interactions energy: -575.196 where: short stacking energy: -237.373 Base-Backbone interact. energy: -1.093 local terms energy: -252.099834 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -66.040 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -876.569998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.569998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.569998 (E_RNA) where: Base-Base interactions energy: -502.559 where: short stacking energy: -235.613 Base-Backbone interact. energy: -1.152 local terms energy: -255.859251 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -70.762 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -879.776185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.776185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.376185 (E_RNA) where: Base-Base interactions energy: -519.816 where: short stacking energy: -209.076 Base-Backbone interact. energy: -0.938 local terms energy: -236.621997 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -67.921 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -808.355046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.355046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.955046 (E_RNA) where: Base-Base interactions energy: -461.921 where: short stacking energy: -194.716 Base-Backbone interact. energy: -0.266 local terms energy: -223.767760 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -58.555 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -825.508405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.508405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.908405 (E_RNA) where: Base-Base interactions energy: -459.395 where: short stacking energy: -198.491 Base-Backbone interact. energy: 0.035 local terms energy: -245.548275 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -65.441 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -765.864529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.864529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.264529 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -194.982 Base-Backbone interact. energy: -0.199 local terms energy: -226.986365 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -60.779 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -677.086624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.086624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.486624 (E_RNA) where: Base-Base interactions energy: -350.734 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.345 local terms energy: -205.407582 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -684.879467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.879467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.079467 (E_RNA) where: Base-Base interactions energy: -367.400 where: short stacking energy: -152.940 Base-Backbone interact. energy: 1.606 local terms energy: -200.285386 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.651 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -596.312458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.312458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.912458 (E_RNA) where: Base-Base interactions energy: -310.269 where: short stacking energy: -149.863 Base-Backbone interact. energy: -1.936 local terms energy: -179.707788 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -35.580 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -540.257593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.257593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.457593 (E_RNA) where: Base-Base interactions energy: -274.837 where: short stacking energy: -114.028 Base-Backbone interact. energy: 0.224 local terms energy: -164.844773 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -24.895 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: 267 Temperature: 0.900000 Total energy: -940.161986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.161986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.761986 (E_RNA) where: Base-Base interactions energy: -563.250 where: short stacking energy: -236.798 Base-Backbone interact. energy: -0.095 local terms energy: -254.416714 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -68.633 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -888.376337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.376337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.776337 (E_RNA) where: Base-Base interactions energy: -506.966 where: short stacking energy: -232.787 Base-Backbone interact. energy: -1.282 local terms energy: -259.527614 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -73.274 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: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -864.416300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.416300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.816300 (E_RNA) where: Base-Base interactions energy: -494.569 where: short stacking energy: -207.592 Base-Backbone interact. energy: -1.944 local terms energy: -247.302849 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -62.216 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -844.519963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.519963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.719963 (E_RNA) where: Base-Base interactions energy: -482.178 where: short stacking energy: -204.685 Base-Backbone interact. energy: -0.351 local terms energy: -243.190868 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -60.260 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -778.394637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.394637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.794637 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -194.479 Base-Backbone interact. energy: 0.779 local terms energy: -216.325442 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -52.705 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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -749.085156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.085156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.485156 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.353 local terms energy: -218.220691 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -56.611 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -663.539074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.539074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.139074 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.549 local terms energy: -187.950710 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -37.091 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: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -711.600150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.600150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000150 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -172.282 Base-Backbone interact. energy: 3.253 local terms energy: -197.076037 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -48.366 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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -581.919513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.919513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.519513 (E_RNA) where: Base-Base interactions energy: -309.521 where: short stacking energy: -125.826 Base-Backbone interact. energy: 0.520 local terms energy: -168.518282 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -25.480 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -530.090539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.090539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.490539 (E_RNA) where: Base-Base interactions energy: -264.589 where: short stacking energy: -94.944 Base-Backbone interact. energy: 2.594 local terms energy: -165.496230 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -936.496256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.496256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.896256 (E_RNA) where: Base-Base interactions energy: -571.801 where: short stacking energy: -241.047 Base-Backbone interact. energy: -0.869 local terms energy: -243.226137 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -66.432 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -885.786451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.786451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.386451 (E_RNA) where: Base-Base interactions energy: -517.396 where: short stacking energy: -229.092 Base-Backbone interact. energy: -0.441 local terms energy: -245.549768 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -69.966 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -879.236401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.236401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.436401 (E_RNA) where: Base-Base interactions energy: -498.664 where: short stacking energy: -237.227 Base-Backbone interact. energy: -0.263 local terms energy: -261.509337 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -76.374 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -871.515471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.515471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.915471 (E_RNA) where: Base-Base interactions energy: -517.374 where: short stacking energy: -209.497 Base-Backbone interact. energy: 0.351 local terms energy: -233.892726 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -60.705 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -771.719525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.719525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.319525 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -191.598 Base-Backbone interact. energy: -1.263 local terms energy: -217.260380 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -51.385 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -748.760157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.760157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.560157 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -183.179 Base-Backbone interact. energy: -0.271 local terms energy: -216.919611 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -723.927231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.927231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527231 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.667 local terms energy: -202.432600 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -45.110 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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -663.139005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.139005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.539005 (E_RNA) where: Base-Base interactions energy: -350.760 where: short stacking energy: -146.453 Base-Backbone interact. energy: 1.691 local terms energy: -193.470404 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -40.202 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -579.604696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404696 (E_RNA) where: Base-Base interactions energy: -303.585 where: short stacking energy: -140.753 Base-Backbone interact. energy: 1.512 local terms energy: -171.331842 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -22.963 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: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -567.092653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.092653 (E_RNA) where: Base-Base interactions energy: -288.651 where: short stacking energy: -111.252 Base-Backbone interact. energy: -1.759 local terms energy: -168.682781 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -24.697 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: 269 Temperature: 0.900000 Total energy: -939.039878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.039878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.239878 (E_RNA) where: Base-Base interactions energy: -566.191 where: short stacking energy: -231.304 Base-Backbone interact. energy: -0.847 local terms energy: -253.201279 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -71.854 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -882.323416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.323416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.523416 (E_RNA) where: Base-Base interactions energy: -508.941 where: short stacking energy: -221.966 Base-Backbone interact. energy: -0.835 local terms energy: -253.746996 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -71.071 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: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -855.602770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.602770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.002770 (E_RNA) where: Base-Base interactions energy: -488.218 where: short stacking energy: -214.928 Base-Backbone interact. energy: -0.692 local terms energy: -246.092494 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -857.374482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.374482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.574482 (E_RNA) where: Base-Base interactions energy: -502.957 where: short stacking energy: -200.825 Base-Backbone interact. energy: -0.230 local terms energy: -235.387169 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -60.100 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: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -778.851908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.851908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.651908 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -178.675 Base-Backbone interact. energy: 2.294 local terms energy: -230.346809 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -711.146311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.146311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746311 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -175.709 Base-Backbone interact. energy: 0.368 local terms energy: -202.121010 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -41.655 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -721.863370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.863370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063370 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -184.496 Base-Backbone interact. energy: 1.403 local terms energy: -217.879946 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -661.555751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.555751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555751 (E_RNA) where: Base-Base interactions energy: -344.055 where: short stacking energy: -149.723 Base-Backbone interact. energy: -1.120 local terms energy: -199.380929 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -41.944 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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -547.305873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.305873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.305873 (E_RNA) where: Base-Base interactions energy: -276.527 where: short stacking energy: -119.436 Base-Backbone interact. energy: -1.091 local terms energy: -170.687408 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -21.679 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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -624.896361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.896361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.696361 (E_RNA) where: Base-Base interactions energy: -346.482 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.929 local terms energy: -162.285572 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -24.471 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: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -942.652801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.652801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.052801 (E_RNA) where: Base-Base interactions energy: -563.959 where: short stacking energy: -244.039 Base-Backbone interact. energy: -1.065 local terms energy: -257.028785 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -70.446 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -900.309378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.309378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.509378 (E_RNA) where: Base-Base interactions energy: -523.188 where: short stacking energy: -246.193 Base-Backbone interact. energy: -1.193 local terms energy: -257.128514 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -76.158 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -846.170802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.170802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.370802 (E_RNA) where: Base-Base interactions energy: -483.124 where: short stacking energy: -218.072 Base-Backbone interact. energy: -0.522 local terms energy: -243.724790 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -846.684056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.684056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.084056 (E_RNA) where: Base-Base interactions energy: -506.728 where: short stacking energy: -205.513 Base-Backbone interact. energy: -0.565 local terms energy: -218.790922 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -53.211 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -813.266403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.266403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.866403 (E_RNA) where: Base-Base interactions energy: -472.068 where: short stacking energy: -196.731 Base-Backbone interact. energy: 0.917 local terms energy: -219.715563 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -56.726 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -728.442398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.442398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042398 (E_RNA) where: Base-Base interactions energy: -386.250 where: short stacking energy: -176.481 Base-Backbone interact. energy: -0.402 local terms energy: -219.391121 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -57.143 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -706.122288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.122288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522288 (E_RNA) where: Base-Base interactions energy: -366.415 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.204 local terms energy: -218.902506 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -671.739975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.739975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.939975 (E_RNA) where: Base-Base interactions energy: -351.945 where: short stacking energy: -162.546 Base-Backbone interact. energy: -1.726 local terms energy: -199.269245 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -43.194 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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -640.359301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.359301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.959301 (E_RNA) where: Base-Base interactions energy: -349.979 where: short stacking energy: -136.240 Base-Backbone interact. energy: -2.843 local terms energy: -174.137002 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -36.332 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -540.874250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.874250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.274250 (E_RNA) where: Base-Base interactions energy: -273.107 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.792 local terms energy: -164.375701 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -932.911872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.911872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.511872 (E_RNA) where: Base-Base interactions energy: -549.864 where: short stacking energy: -230.726 Base-Backbone interact. energy: -0.877 local terms energy: -259.771183 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -68.689 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: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -893.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.287375 (E_RNA) where: Base-Base interactions energy: -514.181 where: short stacking energy: -227.341 Base-Backbone interact. energy: -0.871 local terms energy: -256.235103 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -71.070 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -844.240992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.240992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.840992 (E_RNA) where: Base-Base interactions energy: -474.332 where: short stacking energy: -226.529 Base-Backbone interact. energy: -0.224 local terms energy: -247.285706 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -70.098 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: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -859.756897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.756897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.156897 (E_RNA) where: Base-Base interactions energy: -491.771 where: short stacking energy: -200.359 Base-Backbone interact. energy: -0.546 local terms energy: -246.840431 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -64.497 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -810.326737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.326737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.326737 (E_RNA) where: Base-Base interactions energy: -467.096 where: short stacking energy: -191.412 Base-Backbone interact. energy: -0.612 local terms energy: -225.619031 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -744.379764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.379764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.379764 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.077 local terms energy: -212.150264 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -713.037065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.037065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437065 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.477 local terms energy: -210.908411 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -668.120830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.120830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.320830 (E_RNA) where: Base-Base interactions energy: -373.510 where: short stacking energy: -155.363 Base-Backbone interact. energy: 1.468 local terms energy: -186.278964 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -39.468 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -657.836751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.836751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436751 (E_RNA) where: Base-Base interactions energy: -345.707 where: short stacking energy: -131.996 Base-Backbone interact. energy: -1.661 local terms energy: -188.068380 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -33.597 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -550.777414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.777414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.977414 (E_RNA) where: Base-Base interactions energy: -275.426 where: short stacking energy: -118.280 Base-Backbone interact. energy: 1.313 local terms energy: -166.864346 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -18.123 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: 272 Temperature: 0.900000 Total energy: -941.345816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.345816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.945816 (E_RNA) where: Base-Base interactions energy: -564.125 where: short stacking energy: -242.023 Base-Backbone interact. energy: -1.490 local terms energy: -253.330996 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -74.348 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -877.155801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.155801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.755801 (E_RNA) where: Base-Base interactions energy: -496.133 where: short stacking energy: -228.999 Base-Backbone interact. energy: -0.583 local terms energy: -258.039764 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -71.561 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -877.054521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.054521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.454521 (E_RNA) where: Base-Base interactions energy: -509.050 where: short stacking energy: -211.218 Base-Backbone interact. energy: 0.234 local terms energy: -247.637994 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -815.162718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.162718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.562718 (E_RNA) where: Base-Base interactions energy: -465.508 where: short stacking energy: -204.278 Base-Backbone interact. energy: 0.313 local terms energy: -229.367574 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -61.129 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -796.156984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.156984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.356984 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -190.200 Base-Backbone interact. energy: -0.614 local terms energy: -230.314912 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -60.895 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: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -711.033438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.033438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433438 (E_RNA) where: Base-Base interactions energy: -393.468 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.343 local terms energy: -196.623317 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -721.095466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.095466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.295466 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.749 local terms energy: -201.937355 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -664.973747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.973747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173747 (E_RNA) where: Base-Base interactions energy: -378.176 where: short stacking energy: -163.356 Base-Backbone interact. energy: -2.207 local terms energy: -174.790443 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -36.377 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: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -644.430631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.430631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.830631 (E_RNA) where: Base-Base interactions energy: -351.547 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.695 local terms energy: -171.587867 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -25.702 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: 272 Temperature: 1.350000 Total energy: -564.263833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.063833 (E_RNA) where: Base-Base interactions energy: -313.382 where: short stacking energy: -139.923 Base-Backbone interact. energy: 0.714 local terms energy: -145.395549 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -36.401 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -952.991277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.991277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.591277 (E_RNA) where: Base-Base interactions energy: -563.082 where: short stacking energy: -231.302 Base-Backbone interact. energy: -1.494 local terms energy: -266.015128 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -71.469 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -899.680627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.680627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.280627 (E_RNA) where: Base-Base interactions energy: -525.319 where: short stacking energy: -221.385 Base-Backbone interact. energy: -3.127 local terms energy: -248.834594 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -69.099 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: 273 Temperature: 1.000000 Total energy: -855.119015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.119015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.519015 (E_RNA) where: Base-Base interactions energy: -486.926 where: short stacking energy: -220.770 Base-Backbone interact. energy: -0.215 local terms energy: -247.377872 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -832.499644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.499644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.499644 (E_RNA) where: Base-Base interactions energy: -463.124 where: short stacking energy: -210.132 Base-Backbone interact. energy: -1.829 local terms energy: -250.547195 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -812.156321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.156321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.356321 (E_RNA) where: Base-Base interactions energy: -472.384 where: short stacking energy: -191.507 Base-Backbone interact. energy: 0.071 local terms energy: -221.042752 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -63.661 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -726.341777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.341777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.741777 (E_RNA) where: Base-Base interactions energy: -386.473 where: short stacking energy: -165.565 Base-Backbone interact. energy: 3.364 local terms energy: -222.632804 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -47.589 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -691.191649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.191649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791649 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.145 local terms energy: -199.471759 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -45.654 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -640.422697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.422697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.022697 (E_RNA) where: Base-Base interactions energy: -345.321 where: short stacking energy: -140.966 Base-Backbone interact. energy: 1.194 local terms energy: -182.896192 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -27.728 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -644.759766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.759766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.359766 (E_RNA) where: Base-Base interactions energy: -359.733 where: short stacking energy: -144.847 Base-Backbone interact. energy: 0.900 local terms energy: -163.526072 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -28.784 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -571.271680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.671680 (E_RNA) where: Base-Base interactions energy: -306.582 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.220 local terms energy: -152.870440 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -27.087 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: 274 Temperature: 0.900000 Total energy: -936.018931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.018931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.618931 (E_RNA) where: Base-Base interactions energy: -544.956 where: short stacking energy: -241.482 Base-Backbone interact. energy: -0.967 local terms energy: -267.696472 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -73.388 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -895.904910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.904910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.104910 (E_RNA) where: Base-Base interactions energy: -527.091 where: short stacking energy: -217.126 Base-Backbone interact. energy: 0.593 local terms energy: -250.607171 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -66.361 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: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -854.476441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.476441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.876441 (E_RNA) where: Base-Base interactions energy: -505.154 where: short stacking energy: -236.322 Base-Backbone interact. energy: -1.782 local terms energy: -226.940156 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -826.604171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.604171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.004171 (E_RNA) where: Base-Base interactions energy: -473.734 where: short stacking energy: -208.366 Base-Backbone interact. energy: -0.088 local terms energy: -232.182890 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -65.682 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -824.620389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.620389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.820389 (E_RNA) where: Base-Base interactions energy: -487.473 where: short stacking energy: -216.467 Base-Backbone interact. energy: -1.720 local terms energy: -216.628279 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -58.506 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -777.302930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.302930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.702930 (E_RNA) where: Base-Base interactions energy: -434.265 where: short stacking energy: -191.619 Base-Backbone interact. energy: -1.933 local terms energy: -220.505089 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -68.064 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -701.482214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.482214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.882214 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.687 local terms energy: -208.072225 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -624.319917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.319917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.919917 (E_RNA) where: Base-Base interactions energy: -320.623 where: short stacking energy: -129.210 Base-Backbone interact. energy: -1.016 local terms energy: -189.281099 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -33.752 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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -664.627580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.627580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027580 (E_RNA) where: Base-Base interactions energy: -349.291 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.524 local terms energy: -194.213200 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -50.780 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: 274 Temperature: 1.350000 Total energy: -582.881893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.881893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.881893 (E_RNA) where: Base-Base interactions energy: -292.312 where: short stacking energy: -115.992 Base-Backbone interact. energy: -1.694 local terms energy: -180.876049 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -16.253 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: 275 Temperature: 0.900000 Total energy: -937.860362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.860362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.460362 (E_RNA) where: Base-Base interactions energy: -549.885 where: short stacking energy: -225.629 Base-Backbone interact. energy: -1.102 local terms energy: -264.473073 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -71.765 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -885.820910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.820910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.220910 (E_RNA) where: Base-Base interactions energy: -538.869 where: short stacking energy: -212.338 Base-Backbone interact. energy: 0.260 local terms energy: -226.611434 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -58.009 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -865.146378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.146378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.746378 (E_RNA) where: Base-Base interactions energy: -484.409 where: short stacking energy: -226.067 Base-Backbone interact. energy: -0.351 local terms energy: -257.985896 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -75.957 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: 275 Temperature: 1.050000 Total energy: -854.291423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.291423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.291423 (E_RNA) where: Base-Base interactions energy: -496.019 where: short stacking energy: -210.439 Base-Backbone interact. energy: -1.456 local terms energy: -239.816213 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -67.679 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -791.729907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.729907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.329907 (E_RNA) where: Base-Base interactions energy: -454.822 where: short stacking energy: -191.449 Base-Backbone interact. energy: -0.877 local terms energy: -222.630898 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -49.174 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -771.681296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.681296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.881296 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -198.364 Base-Backbone interact. energy: -0.580 local terms energy: -223.183031 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -665.957072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.957072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.357073 (E_RNA) where: Base-Base interactions energy: -345.686 where: short stacking energy: -154.273 Base-Backbone interact. energy: -1.036 local terms energy: -198.634663 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -684.943246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.943246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343246 (E_RNA) where: Base-Base interactions energy: -364.887 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.875 local terms energy: -198.581245 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -54.276 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: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -619.166207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.166207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.966207 (E_RNA) where: Base-Base interactions energy: -326.482 where: short stacking energy: -130.639 Base-Backbone interact. energy: -2.499 local terms energy: -174.985186 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -23.320 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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -572.203646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.803646 (E_RNA) where: Base-Base interactions energy: -288.953 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.945 local terms energy: -168.906276 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -25.328 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: 276 Temperature: 0.900000 Total energy: -944.870886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.870886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.470886 (E_RNA) where: Base-Base interactions energy: -566.954 where: short stacking energy: -243.357 Base-Backbone interact. energy: -1.618 local terms energy: -253.899095 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -70.756 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: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -882.426889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.426889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.826889 (E_RNA) where: Base-Base interactions energy: -511.293 where: short stacking energy: -219.463 Base-Backbone interact. energy: -1.471 local terms energy: -249.062822 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -60.695 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: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -880.474217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.474217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.074217 (E_RNA) where: Base-Base interactions energy: -491.070 where: short stacking energy: -209.368 Base-Backbone interact. energy: -0.165 local terms energy: -266.839270 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -70.106 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: 276 Temperature: 1.050000 Total energy: -819.666107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.666107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.066107 (E_RNA) where: Base-Base interactions energy: -457.968 where: short stacking energy: -195.539 Base-Backbone interact. energy: -2.156 local terms energy: -238.942020 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -63.704 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: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -813.835232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.835232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.835232 (E_RNA) where: Base-Base interactions energy: -473.543 where: short stacking energy: -201.641 Base-Backbone interact. energy: 0.037 local terms energy: -223.329488 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -723.654257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.654257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.054257 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -180.293 Base-Backbone interact. energy: -0.857 local terms energy: -204.802432 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -46.923 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -701.983244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.983244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383244 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -164.040 Base-Backbone interact. energy: 4.500 local terms energy: -193.447131 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -658.689048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.689048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.689048 (E_RNA) where: Base-Base interactions energy: -340.312 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.622 local terms energy: -200.755300 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -39.265 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -616.908017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.908017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.708017 (E_RNA) where: Base-Base interactions energy: -334.484 where: short stacking energy: -135.501 Base-Backbone interact. energy: -1.052 local terms energy: -166.171500 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -23.849 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -577.910452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.910452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.910452 (E_RNA) where: Base-Base interactions energy: -294.596 where: short stacking energy: -118.902 Base-Backbone interact. energy: 0.226 local terms energy: -166.540518 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -26.448 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -953.787634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.787634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.387634 (E_RNA) where: Base-Base interactions energy: -559.586 where: short stacking energy: -230.398 Base-Backbone interact. energy: -0.509 local terms energy: -271.292240 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -888.234996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.234996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.634996 (E_RNA) where: Base-Base interactions energy: -511.859 where: short stacking energy: -237.839 Base-Backbone interact. energy: -0.085 local terms energy: -255.690878 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -72.907 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -880.586375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.586375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.186375 (E_RNA) where: Base-Base interactions energy: -515.186 where: short stacking energy: -224.730 Base-Backbone interact. energy: -0.167 local terms energy: -242.833538 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -63.039 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: 277 Temperature: 1.050000 Total energy: -819.414943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.414943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.014943 (E_RNA) where: Base-Base interactions energy: -466.050 where: short stacking energy: -202.277 Base-Backbone interact. energy: -0.370 local terms energy: -230.595399 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -61.321 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -792.393045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.393045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.793045 (E_RNA) where: Base-Base interactions energy: -457.809 where: short stacking energy: -188.224 Base-Backbone interact. energy: -0.486 local terms energy: -213.497530 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -54.704 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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -753.258453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.258453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.658453 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -184.622 Base-Backbone interact. energy: 2.698 local terms energy: -216.104648 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -52.011 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -719.456828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.456828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.656828 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -169.905 Base-Backbone interact. energy: -1.066 local terms energy: -203.780233 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -683.073446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.073446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.673446 (E_RNA) where: Base-Base interactions energy: -369.578 where: short stacking energy: -160.704 Base-Backbone interact. energy: -1.812 local terms energy: -189.283732 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.769 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -623.904752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.904752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504752 (E_RNA) where: Base-Base interactions energy: -339.629 where: short stacking energy: -131.928 Base-Backbone interact. energy: -0.675 local terms energy: -170.201353 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -25.210 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -600.042917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.042917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.842917 (E_RNA) where: Base-Base interactions energy: -321.153 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.917 local terms energy: -162.773496 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -24.197 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -944.713896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.713896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.313896 (E_RNA) where: Base-Base interactions energy: -568.502 where: short stacking energy: -248.917 Base-Backbone interact. energy: -0.758 local terms energy: -253.053252 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -67.530 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: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -898.051998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.051998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.651998 (E_RNA) where: Base-Base interactions energy: -511.651 where: short stacking energy: -227.339 Base-Backbone interact. energy: -0.821 local terms energy: -263.179960 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -77.270 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -887.797498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.797498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.397498 (E_RNA) where: Base-Base interactions energy: -520.395 where: short stacking energy: -230.200 Base-Backbone interact. energy: -0.411 local terms energy: -244.592154 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -65.514 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: 278 Temperature: 1.050000 Total energy: -801.901671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.901671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.501671 (E_RNA) where: Base-Base interactions energy: -455.674 where: short stacking energy: -192.982 Base-Backbone interact. energy: -0.280 local terms energy: -223.547620 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -59.460 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: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -817.383839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.383839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.783839 (E_RNA) where: Base-Base interactions energy: -454.272 where: short stacking energy: -200.856 Base-Backbone interact. energy: -0.623 local terms energy: -241.888562 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -59.350 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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -732.776277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.776277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.576277 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -182.339 Base-Backbone interact. energy: 0.261 local terms energy: -212.847814 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -721.690873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.690873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.490873 (E_RNA) where: Base-Base interactions energy: -401.348 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.093 local terms energy: -205.049996 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -45.947 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: 278 Temperature: 1.250000 Total energy: -680.246436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.246436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.646436 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -157.135 Base-Backbone interact. energy: 0.080 local terms energy: -180.346727 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -40.230 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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -605.792577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.792577 (E_RNA) where: Base-Base interactions energy: -336.045 where: short stacking energy: -123.258 Base-Backbone interact. energy: 1.459 local terms energy: -163.206244 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -22.561 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -586.717226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.717226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.917226 (E_RNA) where: Base-Base interactions energy: -314.361 where: short stacking energy: -123.578 Base-Backbone interact. energy: -1.721 local terms energy: -151.834359 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -26.230 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -947.374245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.374245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.974245 (E_RNA) where: Base-Base interactions energy: -556.494 where: short stacking energy: -247.044 Base-Backbone interact. energy: -0.591 local terms energy: -267.889407 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -77.064 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -917.415062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.415062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.015062 (E_RNA) where: Base-Base interactions energy: -530.276 where: short stacking energy: -244.615 Base-Backbone interact. energy: -1.052 local terms energy: -263.687605 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -75.902 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -899.293880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.293880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.893880 (E_RNA) where: Base-Base interactions energy: -535.932 where: short stacking energy: -221.850 Base-Backbone interact. energy: 0.566 local terms energy: -241.527586 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -68.383 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -846.125068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.125068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.525068 (E_RNA) where: Base-Base interactions energy: -488.938 where: short stacking energy: -215.382 Base-Backbone interact. energy: -0.857 local terms energy: -235.729813 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -63.727 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -796.584078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.584078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.184078 (E_RNA) where: Base-Base interactions energy: -458.835 where: short stacking energy: -197.862 Base-Backbone interact. energy: -0.203 local terms energy: -215.146010 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -56.849 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -698.648241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.648241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048241 (E_RNA) where: Base-Base interactions energy: -358.923 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.889 local terms energy: -218.236976 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -709.646009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.646009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246009 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.501 local terms energy: -212.625365 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -48.406 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -668.827125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.827125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227125 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -149.831 Base-Backbone interact. energy: 1.021 local terms energy: -169.838474 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -35.878 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -669.510461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.510461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.710461 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -153.127 Base-Backbone interact. energy: 0.812 local terms energy: -199.700506 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -36.786 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: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -585.182663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.782663 (E_RNA) where: Base-Base interactions energy: -304.209 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.693 local terms energy: -157.880679 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -24.169 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: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -925.200135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.200135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.800135 (E_RNA) where: Base-Base interactions energy: -537.086 where: short stacking energy: -243.563 Base-Backbone interact. energy: -0.544 local terms energy: -265.170034 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -76.284 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: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -937.691161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.691161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.091161 (E_RNA) where: Base-Base interactions energy: -552.697 where: short stacking energy: -233.012 Base-Backbone interact. energy: -1.030 local terms energy: -263.364265 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -72.770 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: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -835.127050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.127050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.327050 (E_RNA) where: Base-Base interactions energy: -482.477 where: short stacking energy: -206.636 Base-Backbone interact. energy: -0.249 local terms energy: -233.601074 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -59.983 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -845.121059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.121059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.321059 (E_RNA) where: Base-Base interactions energy: -500.367 where: short stacking energy: -204.741 Base-Backbone interact. energy: 3.689 local terms energy: -229.643511 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -63.740 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: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -768.350155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.350155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.750155 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -174.902 Base-Backbone interact. energy: -0.662 local terms energy: -235.117490 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -60.115 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -692.986760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.986760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386760 (E_RNA) where: Base-Base interactions energy: -364.053 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.179 local terms energy: -208.154573 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -45.542 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -700.659183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.659183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059183 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.853 local terms energy: -208.736361 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -695.951189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.951189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.351189 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -147.867 Base-Backbone interact. energy: 3.623 local terms energy: -207.762059 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -47.996 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: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -614.117316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.117316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.517316 (E_RNA) where: Base-Base interactions energy: -318.255 where: short stacking energy: -136.456 Base-Backbone interact. energy: 1.729 local terms energy: -185.990968 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -36.996 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -577.182982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.182982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.582982 (E_RNA) where: Base-Base interactions energy: -308.204 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.771 local terms energy: -165.607647 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -919.499568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.499568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.899568 (E_RNA) where: Base-Base interactions energy: -524.505 where: short stacking energy: -241.820 Base-Backbone interact. energy: -1.334 local terms energy: -273.061245 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -79.334 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: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -929.528100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.528100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.128100 (E_RNA) where: Base-Base interactions energy: -549.394 where: short stacking energy: -225.723 Base-Backbone interact. energy: -0.765 local terms energy: -256.969534 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -70.545 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -854.908952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.908952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.508952 (E_RNA) where: Base-Base interactions energy: -496.288 where: short stacking energy: -201.147 Base-Backbone interact. energy: -1.581 local terms energy: -234.640592 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -56.474 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -857.967659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.967659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.167659 (E_RNA) where: Base-Base interactions energy: -499.890 where: short stacking energy: -213.922 Base-Backbone interact. energy: -0.096 local terms energy: -239.180856 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -64.007 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: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -775.472525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.472525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.072525 (E_RNA) where: Base-Base interactions energy: -440.977 where: short stacking energy: -185.978 Base-Backbone interact. energy: -1.025 local terms energy: -211.070728 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -50.717 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -729.523061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.523061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.923061 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -177.098 Base-Backbone interact. energy: -1.272 local terms energy: -203.476346 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -47.085 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -678.304046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.304046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.504046 (E_RNA) where: Base-Base interactions energy: -364.470 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.438 local terms energy: -194.595969 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -671.002447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.002447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002447 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.216 local terms energy: -190.477844 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -45.371 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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -634.508785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.508785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.108785 (E_RNA) where: Base-Base interactions energy: -345.018 where: short stacking energy: -135.753 Base-Backbone interact. energy: -2.495 local terms energy: -173.595862 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -22.789 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: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -546.399788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.399788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.199788 (E_RNA) where: Base-Base interactions energy: -273.116 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.962 local terms energy: -166.121814 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -18.743 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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -901.566900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.566900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.966900 (E_RNA) where: Base-Base interactions energy: -518.485 where: short stacking energy: -230.839 Base-Backbone interact. energy: -0.612 local terms energy: -261.869330 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -77.480 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -912.779961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.779961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.179961 (E_RNA) where: Base-Base interactions energy: -541.424 where: short stacking energy: -227.138 Base-Backbone interact. energy: -0.615 local terms energy: -250.140786 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -71.432 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: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -884.852574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.852574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.252574 (E_RNA) where: Base-Base interactions energy: -530.006 where: short stacking energy: -221.206 Base-Backbone interact. energy: -0.145 local terms energy: -234.101787 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -854.426891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.426891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.026891 (E_RNA) where: Base-Base interactions energy: -505.001 where: short stacking energy: -207.630 Base-Backbone interact. energy: 0.031 local terms energy: -227.056846 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -57.776 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -736.472203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.472203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.072203 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.420 local terms energy: -221.027552 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -48.760 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -754.011051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.011051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.611051 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -168.534 Base-Backbone interact. energy: -1.232 local terms energy: -220.148806 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -52.538 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -698.211523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.211523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.411523 (E_RNA) where: Base-Base interactions energy: -390.247 where: short stacking energy: -167.704 Base-Backbone interact. energy: -1.008 local terms energy: -188.156598 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -669.481059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.481059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881059 (E_RNA) where: Base-Base interactions energy: -353.837 where: short stacking energy: -162.578 Base-Backbone interact. energy: 0.607 local terms energy: -195.650995 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -49.566 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: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -618.195995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.195995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.595995 (E_RNA) where: Base-Base interactions energy: -344.079 where: short stacking energy: -134.309 Base-Backbone interact. energy: -1.369 local terms energy: -161.147378 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -22.020 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: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -554.658268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.658268 (E_RNA) where: Base-Base interactions energy: -304.085 where: short stacking energy: -131.435 Base-Backbone interact. energy: 0.528 local terms energy: -152.101264 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -20.291 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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -913.889391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.889391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.489391 (E_RNA) where: Base-Base interactions energy: -536.084 where: short stacking energy: -240.611 Base-Backbone interact. energy: 0.601 local terms energy: -256.007006 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -73.346 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -927.957369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.957369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.557369 (E_RNA) where: Base-Base interactions energy: -553.340 where: short stacking energy: -230.219 Base-Backbone interact. energy: -0.836 local terms energy: -251.381171 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -67.051 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -824.437916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.437916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.837916 (E_RNA) where: Base-Base interactions energy: -477.895 where: short stacking energy: -205.454 Base-Backbone interact. energy: -0.568 local terms energy: -225.374568 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -841.122428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.122428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.322428 (E_RNA) where: Base-Base interactions energy: -486.457 where: short stacking energy: -193.919 Base-Backbone interact. energy: -1.825 local terms energy: -234.040938 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -51.419 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -737.806543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.806543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.406543 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -182.169 Base-Backbone interact. energy: 1.860 local terms energy: -215.653385 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -54.642 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -738.672907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.672907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.072907 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -180.601 Base-Backbone interact. energy: -0.457 local terms energy: -202.750816 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -53.500 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -689.923693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.923693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323693 (E_RNA) where: Base-Base interactions energy: -368.152 where: short stacking energy: -152.816 Base-Backbone interact. energy: 0.112 local terms energy: -201.283550 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -662.468040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.468040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068040 (E_RNA) where: Base-Base interactions energy: -352.798 where: short stacking energy: -147.646 Base-Backbone interact. energy: -1.695 local terms energy: -185.575179 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -35.988 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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -594.132798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.132798 (E_RNA) where: Base-Base interactions energy: -332.952 where: short stacking energy: -115.406 Base-Backbone interact. energy: -1.140 local terms energy: -152.040773 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -9.902 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: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -582.873862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473862 (E_RNA) where: Base-Base interactions energy: -299.088 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.424 local terms energy: -178.961647 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -23.347 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -947.600978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.600978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.600978 (E_RNA) where: Base-Base interactions energy: -563.367 where: short stacking energy: -241.386 Base-Backbone interact. energy: -1.540 local terms energy: -265.693953 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -74.204 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: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -885.616828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.616828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.216828 (E_RNA) where: Base-Base interactions energy: -506.868 where: short stacking energy: -231.358 Base-Backbone interact. energy: -0.182 local terms energy: -256.166842 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -69.536 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -867.610015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.610015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.410015 (E_RNA) where: Base-Base interactions energy: -504.996 where: short stacking energy: -200.733 Base-Backbone interact. energy: -0.196 local terms energy: -247.218333 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -67.425 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -824.968430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.968430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.768430 (E_RNA) where: Base-Base interactions energy: -482.189 where: short stacking energy: -191.043 Base-Backbone interact. energy: -1.205 local terms energy: -226.374767 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -61.124 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -758.139424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.139424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.739424 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -179.916 Base-Backbone interact. energy: -0.041 local terms energy: -224.183688 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -60.614 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -724.078747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.078747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.078747 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -158.707 Base-Backbone interact. energy: 0.711 local terms energy: -223.955116 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -704.937455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.937455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337455 (E_RNA) where: Base-Base interactions energy: -384.597 where: short stacking energy: -160.550 Base-Backbone interact. energy: -1.129 local terms energy: -198.610769 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -679.531289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.531289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.731289 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.701 local terms energy: -185.377732 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -45.087 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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -605.883296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.283296 (E_RNA) where: Base-Base interactions energy: -321.520 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.124 local terms energy: -172.639159 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -24.210 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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -546.714364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.714364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.714364 (E_RNA) where: Base-Base interactions energy: -276.926 where: short stacking energy: -103.965 Base-Backbone interact. energy: 0.114 local terms energy: -161.901834 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -19.870 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: 285 Temperature: 0.900000 Total energy: -955.822441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.822441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.422441 (E_RNA) where: Base-Base interactions energy: -566.712 where: short stacking energy: -237.619 Base-Backbone interact. energy: -0.964 local terms energy: -265.746719 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -76.153 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -907.490297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.490297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.090297 (E_RNA) where: Base-Base interactions energy: -524.072 where: short stacking energy: -227.648 Base-Backbone interact. energy: -0.241 local terms energy: -260.776877 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -73.333 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -880.900191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.900191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.300191 (E_RNA) where: Base-Base interactions energy: -517.407 where: short stacking energy: -222.447 Base-Backbone interact. energy: -0.955 local terms energy: -241.937795 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -814.678416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.678416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.878416 (E_RNA) where: Base-Base interactions energy: -462.790 where: short stacking energy: -210.479 Base-Backbone interact. energy: 0.551 local terms energy: -233.639787 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -64.598 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: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -744.159207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.159207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.359207 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -183.029 Base-Backbone interact. energy: -1.354 local terms energy: -207.343122 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -49.818 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: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -708.520453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.520453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720453 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -169.543 Base-Backbone interact. energy: 0.379 local terms energy: -211.263395 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -689.727759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.727759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727759 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -158.225 Base-Backbone interact. energy: 0.470 local terms energy: -197.726795 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -40.322 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: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -647.482463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.482463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.082463 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -144.747 Base-Backbone interact. energy: 0.178 local terms energy: -193.088654 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -30.120 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: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -642.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.233247 (E_RNA) where: Base-Base interactions energy: -338.373 where: short stacking energy: -136.646 Base-Backbone interact. energy: 1.290 local terms energy: -186.150350 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -37.349 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -565.163788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.563788 (E_RNA) where: Base-Base interactions energy: -309.316 where: short stacking energy: -135.882 Base-Backbone interact. energy: 1.829 local terms energy: -155.076990 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -961.941607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.941607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.541607 (E_RNA) where: Base-Base interactions energy: -574.551 where: short stacking energy: -256.528 Base-Backbone interact. energy: -1.024 local terms energy: -263.966494 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -77.077 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: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -903.916799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.916799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.516799 (E_RNA) where: Base-Base interactions energy: -541.338 where: short stacking energy: -238.891 Base-Backbone interact. energy: -0.616 local terms energy: -239.562958 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -70.726 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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -884.407237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.407237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.807237 (E_RNA) where: Base-Base interactions energy: -518.506 where: short stacking energy: -202.401 Base-Backbone interact. energy: -0.433 local terms energy: -244.868052 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -804.596418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.596418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.796418 (E_RNA) where: Base-Base interactions energy: -462.173 where: short stacking energy: -199.288 Base-Backbone interact. energy: 0.328 local terms energy: -223.950643 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -60.669 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -748.237575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.237575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.637575 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -182.628 Base-Backbone interact. energy: -0.400 local terms energy: -219.194760 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -46.655 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -739.274203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.274203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.474203 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.994 local terms energy: -195.759275 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -689.357027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957027 (E_RNA) where: Base-Base interactions energy: -374.531 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.455 local terms energy: -200.970396 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -41.578 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -638.599980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.599980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799980 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -140.487 Base-Backbone interact. energy: -1.019 local terms energy: -173.900385 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -29.847 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -636.529601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.529601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.729601 (E_RNA) where: Base-Base interactions energy: -333.873 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.698 local terms energy: -183.158946 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -32.497 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -584.416319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.016319 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -121.775 Base-Backbone interact. energy: -0.570 local terms energy: -158.156603 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -26.697 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: 287 Temperature: 0.900000 Total energy: -942.012559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.012559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.612559 (E_RNA) where: Base-Base interactions energy: -563.402 where: short stacking energy: -235.682 Base-Backbone interact. energy: -0.852 local terms energy: -255.358656 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -72.289 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: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -896.093973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.093973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.293973 (E_RNA) where: Base-Base interactions energy: -517.332 where: short stacking energy: -231.136 Base-Backbone interact. energy: -0.132 local terms energy: -259.830016 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -74.745 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -893.858298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.858298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.258298 (E_RNA) where: Base-Base interactions energy: -530.803 where: short stacking energy: -228.471 Base-Backbone interact. energy: -0.769 local terms energy: -241.686681 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -69.350 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -789.152076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.152076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.152076 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -197.964 Base-Backbone interact. energy: 4.227 local terms energy: -232.904856 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -804.332112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.332112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.532112 (E_RNA) where: Base-Base interactions energy: -468.666 where: short stacking energy: -188.575 Base-Backbone interact. energy: -0.171 local terms energy: -216.695409 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -58.703 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: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -766.124553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.124553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.524553 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -179.176 Base-Backbone interact. energy: -0.338 local terms energy: -214.787525 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -56.247 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -725.460197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.460197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.060197 (E_RNA) where: Base-Base interactions energy: -399.560 where: short stacking energy: -169.967 Base-Backbone interact. energy: 0.466 local terms energy: -203.965724 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.839 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -680.078134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.078134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678134 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -153.576 Base-Backbone interact. energy: -1.299 local terms energy: -207.109359 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -45.640 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -621.724812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.724812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.324812 (E_RNA) where: Base-Base interactions energy: -330.322 where: short stacking energy: -127.154 Base-Backbone interact. energy: -1.302 local terms energy: -176.700490 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -27.601 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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -558.361464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.361464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.761464 (E_RNA) where: Base-Base interactions energy: -297.514 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.416 local terms energy: -148.832208 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -20.725 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: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -912.056129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.056129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.656129 (E_RNA) where: Base-Base interactions energy: -534.049 where: short stacking energy: -233.357 Base-Backbone interact. energy: -0.109 local terms energy: -255.498678 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -72.149 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -930.789780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.789780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.189780 (E_RNA) where: Base-Base interactions energy: -561.458 where: short stacking energy: -232.523 Base-Backbone interact. energy: -1.625 local terms energy: -247.106961 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -69.693 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -871.136998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.136998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.736998 (E_RNA) where: Base-Base interactions energy: -493.447 where: short stacking energy: -199.205 Base-Backbone interact. energy: -1.099 local terms energy: -254.190909 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -62.873 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: 288 Temperature: 1.050000 Total energy: -817.827443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.827443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.227443 (E_RNA) where: Base-Base interactions energy: -474.381 where: short stacking energy: -210.425 Base-Backbone interact. energy: -0.686 local terms energy: -222.160225 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -55.499 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -837.068525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.068525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.668525 (E_RNA) where: Base-Base interactions energy: -475.699 where: short stacking energy: -219.666 Base-Backbone interact. energy: -0.530 local terms energy: -238.439662 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -75.699 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -764.464787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.464787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.864787 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -199.150 Base-Backbone interact. energy: -1.960 local terms energy: -212.183033 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -58.301 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -726.242238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.242238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442238 (E_RNA) where: Base-Base interactions energy: -395.275 where: short stacking energy: -179.809 Base-Backbone interact. energy: -0.086 local terms energy: -212.080804 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -666.757756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.757756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.357756 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -156.876 Base-Backbone interact. energy: -1.840 local terms energy: -158.048493 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -27.867 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: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -619.153992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.153992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.753992 (E_RNA) where: Base-Base interactions energy: -323.799 where: short stacking energy: -124.405 Base-Backbone interact. energy: -2.528 local terms energy: -179.427465 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -28.032 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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -543.296619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.896619 (E_RNA) where: Base-Base interactions energy: -277.943 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.686 local terms energy: -160.267456 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -23.881 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: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -937.835083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.835083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.435083 (E_RNA) where: Base-Base interactions energy: -544.235 where: short stacking energy: -256.818 Base-Backbone interact. energy: -1.942 local terms energy: -269.258384 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -77.478 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: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -909.358018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.358018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.958018 (E_RNA) where: Base-Base interactions energy: -538.834 where: short stacking energy: -227.280 Base-Backbone interact. energy: -0.834 local terms energy: -247.290096 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -66.381 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: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -879.831749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.831749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.231749 (E_RNA) where: Base-Base interactions energy: -523.971 where: short stacking energy: -234.005 Base-Backbone interact. energy: 0.667 local terms energy: -235.928284 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -849.330907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.330907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.330907 (E_RNA) where: Base-Base interactions energy: -490.219 where: short stacking energy: -212.576 Base-Backbone interact. energy: -1.142 local terms energy: -240.969787 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -796.045659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.045659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.645659 (E_RNA) where: Base-Base interactions energy: -461.020 where: short stacking energy: -196.561 Base-Backbone interact. energy: -0.383 local terms energy: -212.241927 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -57.433 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -741.002406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.002406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.402406 (E_RNA) where: Base-Base interactions energy: -399.181 where: short stacking energy: -182.466 Base-Backbone interact. energy: -0.289 local terms energy: -220.932865 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -57.822 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: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -723.190807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.190807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790807 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -177.994 Base-Backbone interact. energy: -0.645 local terms energy: -195.166877 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -46.513 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -644.087787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.087787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.687787 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -148.104 Base-Backbone interact. energy: -1.642 local terms energy: -151.676612 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -34.132 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -634.002070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.002070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402070 (E_RNA) where: Base-Base interactions energy: -342.128 where: short stacking energy: -146.399 Base-Backbone interact. energy: -1.219 local terms energy: -170.054161 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -25.203 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: 289 Temperature: 1.350000 Total energy: -567.806350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.606350 (E_RNA) where: Base-Base interactions energy: -286.074 where: short stacking energy: -116.863 Base-Backbone interact. energy: -1.458 local terms energy: -174.074351 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -932.827032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.827032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.427032 (E_RNA) where: Base-Base interactions energy: -554.649 where: short stacking energy: -232.917 Base-Backbone interact. energy: 0.101 local terms energy: -255.879058 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -69.621 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -903.344803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.344803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.944803 (E_RNA) where: Base-Base interactions energy: -533.927 where: short stacking energy: -248.598 Base-Backbone interact. energy: 0.131 local terms energy: -247.148749 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -77.726 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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -883.702889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.702889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.102889 (E_RNA) where: Base-Base interactions energy: -528.896 where: short stacking energy: -229.712 Base-Backbone interact. energy: -1.119 local terms energy: -233.087852 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -845.797231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.797231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.197231 (E_RNA) where: Base-Base interactions energy: -495.235 where: short stacking energy: -208.675 Base-Backbone interact. energy: 0.880 local terms energy: -230.842094 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -62.309 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -815.065972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.065972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.665972 (E_RNA) where: Base-Base interactions energy: -459.406 where: short stacking energy: -203.002 Base-Backbone interact. energy: -0.597 local terms energy: -232.662671 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -57.537 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -711.529487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.529487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929487 (E_RNA) where: Base-Base interactions energy: -383.624 where: short stacking energy: -163.366 Base-Backbone interact. energy: 0.358 local terms energy: -207.663659 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.515 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -704.935060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.935060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135060 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -168.518 Base-Backbone interact. energy: 2.337 local terms energy: -198.145121 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -649.390034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.390034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.190034 (E_RNA) where: Base-Base interactions energy: -376.480 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.196 local terms energy: -157.514187 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -24.438 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -628.319059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.319059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519059 (E_RNA) where: Base-Base interactions energy: -331.204 where: short stacking energy: -128.590 Base-Backbone interact. energy: 4.376 local terms energy: -182.691111 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -24.571 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -562.455809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.455809 (E_RNA) where: Base-Base interactions energy: -297.253 where: short stacking energy: -129.605 Base-Backbone interact. energy: 2.733 local terms energy: -159.935826 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -29.407 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: 291 Temperature: 0.900000 Total energy: -933.284277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.284277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.484277 (E_RNA) where: Base-Base interactions energy: -555.787 where: short stacking energy: -232.872 Base-Backbone interact. energy: -0.472 local terms energy: -258.225835 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -67.254 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: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -914.380999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.380999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.980999 (E_RNA) where: Base-Base interactions energy: -537.704 where: short stacking energy: -238.078 Base-Backbone interact. energy: -0.855 local terms energy: -253.421882 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -66.895 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: 291 Temperature: 1.000000 Total energy: -870.420668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.420668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.020668 (E_RNA) where: Base-Base interactions energy: -496.556 where: short stacking energy: -225.430 Base-Backbone interact. energy: -0.755 local terms energy: -250.709320 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -73.574 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: 291 Temperature: 1.050000 Total energy: -822.424260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.424260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.824260 (E_RNA) where: Base-Base interactions energy: -460.490 where: short stacking energy: -200.840 Base-Backbone interact. energy: -0.181 local terms energy: -241.153518 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -57.256 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -827.160780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.160780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.560780 (E_RNA) where: Base-Base interactions energy: -471.030 where: short stacking energy: -196.210 Base-Backbone interact. energy: -1.402 local terms energy: -234.128674 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -65.892 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -718.479496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.479496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.079496 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -172.908 Base-Backbone interact. energy: -2.862 local terms energy: -180.602725 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -712.559911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.559911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159911 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.986 local terms energy: -194.605192 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -43.722 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -652.176010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.176010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.576010 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -158.626 Base-Backbone interact. energy: -1.974 local terms energy: -184.037123 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -28.618 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: 291 Temperature: 1.300000 Total energy: -683.789927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.789927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389927 (E_RNA) where: Base-Base interactions energy: -370.531 where: short stacking energy: -153.970 Base-Backbone interact. energy: -1.379 local terms energy: -189.479777 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -34.618 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -589.772139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.772139 (E_RNA) where: Base-Base interactions energy: -313.760 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.077 local terms energy: -167.935454 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -25.931 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: 292 Temperature: 0.900000 Total energy: -924.098654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.098654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.698654 (E_RNA) where: Base-Base interactions energy: -536.957 where: short stacking energy: -222.666 Base-Backbone interact. energy: -1.887 local terms energy: -262.854922 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -59.788 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -926.244409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.244409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.644409 (E_RNA) where: Base-Base interactions energy: -561.351 where: short stacking energy: -227.367 Base-Backbone interact. energy: 1.447 local terms energy: -245.740617 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -69.322 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: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -864.459669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.459669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.859669 (E_RNA) where: Base-Base interactions energy: -501.442 where: short stacking energy: -215.387 Base-Backbone interact. energy: 2.033 local terms energy: -244.450396 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -796.195699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.195699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.795699 (E_RNA) where: Base-Base interactions energy: -454.632 where: short stacking energy: -186.512 Base-Backbone interact. energy: -0.343 local terms energy: -218.821211 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -62.623 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -797.893201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.093201 (E_RNA) where: Base-Base interactions energy: -469.085 where: short stacking energy: -204.375 Base-Backbone interact. energy: -0.480 local terms energy: -209.529087 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -61.010 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: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -740.572679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.572679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.972679 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.857 local terms energy: -200.118727 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -46.660 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -702.024305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.024305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224305 (E_RNA) where: Base-Base interactions energy: -389.612 where: short stacking energy: -160.311 Base-Backbone interact. energy: 0.758 local terms energy: -194.369935 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -655.759848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.759848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959848 (E_RNA) where: Base-Base interactions energy: -377.104 where: short stacking energy: -164.091 Base-Backbone interact. energy: -2.573 local terms energy: -166.283113 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -27.340 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: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -633.265720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.265720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.865720 (E_RNA) where: Base-Base interactions energy: -337.271 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.734 local terms energy: -172.861014 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -30.111 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -581.416975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.016975 (E_RNA) where: Base-Base interactions energy: -311.842 where: short stacking energy: -137.750 Base-Backbone interact. energy: -1.236 local terms energy: -163.938752 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -32.338 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -929.860400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.860400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.260400 (E_RNA) where: Base-Base interactions energy: -543.973 where: short stacking energy: -226.271 Base-Backbone interact. energy: -0.811 local terms energy: -264.476310 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -73.040 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -891.051911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.051911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.451911 (E_RNA) where: Base-Base interactions energy: -525.229 where: short stacking energy: -223.327 Base-Backbone interact. energy: -0.231 local terms energy: -244.991783 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -70.803 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: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -868.243867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.243867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.843867 (E_RNA) where: Base-Base interactions energy: -492.835 where: short stacking energy: -234.526 Base-Backbone interact. energy: -0.756 local terms energy: -252.252941 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -76.076 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: 293 Temperature: 1.050000 Total energy: -815.512955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.512955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.712955 (E_RNA) where: Base-Base interactions energy: -471.791 where: short stacking energy: -199.624 Base-Backbone interact. energy: -0.436 local terms energy: -224.485797 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -53.591 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: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -837.153692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.153692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.153692 (E_RNA) where: Base-Base interactions energy: -485.593 where: short stacking energy: -229.532 Base-Backbone interact. energy: -0.743 local terms energy: -233.817700 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -760.251236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.251236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.851236 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -176.972 Base-Backbone interact. energy: -1.990 local terms energy: -211.063766 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -61.676 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: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -724.445769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.445769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.845769 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -166.768 Base-Backbone interact. energy: 2.319 local terms energy: -216.607705 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -669.095703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.095703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295703 (E_RNA) where: Base-Base interactions energy: -351.516 where: short stacking energy: -142.252 Base-Backbone interact. energy: 1.695 local terms energy: -200.473941 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -33.055 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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -624.992311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.992311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.392311 (E_RNA) where: Base-Base interactions energy: -331.222 where: short stacking energy: -150.051 Base-Backbone interact. energy: 1.631 local terms energy: -183.801526 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -30.878 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -594.691734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.291734 (E_RNA) where: Base-Base interactions energy: -315.657 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.445 local terms energy: -165.189687 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -33.044 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: 294 Temperature: 0.900000 Total energy: -962.085241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.085241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.485241 (E_RNA) where: Base-Base interactions energy: -590.788 where: short stacking energy: -249.526 Base-Backbone interact. energy: -1.959 local terms energy: -248.738495 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -73.235 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: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -897.805252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.805252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.405252 (E_RNA) where: Base-Base interactions energy: -526.578 where: short stacking energy: -230.943 Base-Backbone interact. energy: -0.739 local terms energy: -248.087941 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -68.155 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -826.955182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.955182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.355182 (E_RNA) where: Base-Base interactions energy: -467.672 where: short stacking energy: -200.450 Base-Backbone interact. energy: -1.152 local terms energy: -237.531159 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -837.746784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.746784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.346784 (E_RNA) where: Base-Base interactions energy: -482.293 where: short stacking energy: -225.018 Base-Backbone interact. energy: -0.276 local terms energy: -232.777822 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -76.178 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -833.087557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.087557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.687557 (E_RNA) where: Base-Base interactions energy: -477.990 where: short stacking energy: -204.012 Base-Backbone interact. energy: -1.331 local terms energy: -231.366196 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -56.086 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -727.029440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.029440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.429440 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -177.467 Base-Backbone interact. energy: -0.527 local terms energy: -196.545597 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -41.340 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -726.346204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.346204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.746204 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -172.729 Base-Backbone interact. energy: 1.064 local terms energy: -197.543513 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -630.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.552503 (E_RNA) where: Base-Base interactions energy: -347.477 where: short stacking energy: -137.366 Base-Backbone interact. energy: -3.011 local terms energy: -163.064106 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -21.936 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -584.554994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.554994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.554994 (E_RNA) where: Base-Base interactions energy: -311.402 where: short stacking energy: -123.430 Base-Backbone interact. energy: 0.401 local terms energy: -165.554704 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -19.590 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: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -576.362229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.762229 (E_RNA) where: Base-Base interactions energy: -296.217 where: short stacking energy: -129.136 Base-Backbone interact. energy: 3.227 local terms energy: -171.772333 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -26.282 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: 295 Temperature: 0.900000 Total energy: -952.687199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.687199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.887199 (E_RNA) where: Base-Base interactions energy: -560.441 where: short stacking energy: -233.436 Base-Backbone interact. energy: -2.122 local terms energy: -271.323948 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -63.446 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: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -914.471715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.471715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.671715 (E_RNA) where: Base-Base interactions energy: -537.662 where: short stacking energy: -228.627 Base-Backbone interact. energy: -0.443 local terms energy: -257.566294 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -71.197 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: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -819.834369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.834369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.234369 (E_RNA) where: Base-Base interactions energy: -460.636 where: short stacking energy: -201.393 Base-Backbone interact. energy: -1.022 local terms energy: -237.575788 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -865.842832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.842832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.642832 (E_RNA) where: Base-Base interactions energy: -500.298 where: short stacking energy: -223.157 Base-Backbone interact. energy: -1.098 local terms energy: -249.247261 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -72.906 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -801.589531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.589531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.789531 (E_RNA) where: Base-Base interactions energy: -474.174 where: short stacking energy: -185.067 Base-Backbone interact. energy: -0.860 local terms energy: -207.755376 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -57.501 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -760.391677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.391677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.191677 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -189.934 Base-Backbone interact. energy: -0.619 local terms energy: -231.722104 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -55.540 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -747.113108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.113108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.913108 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -166.831 Base-Backbone interact. energy: -1.351 local terms energy: -211.606393 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -46.566 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: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -660.102130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.102130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.502130 (E_RNA) where: Base-Base interactions energy: -358.384 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.342 local terms energy: -180.775925 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -45.299 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -611.614899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.614899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.014899 (E_RNA) where: Base-Base interactions energy: -339.330 where: short stacking energy: -142.670 Base-Backbone interact. energy: 0.279 local terms energy: -160.963173 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -32.588 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: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -594.372302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.972302 (E_RNA) where: Base-Base interactions energy: -323.973 where: short stacking energy: -132.380 Base-Backbone interact. energy: 1.574 local terms energy: -158.572659 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -22.282 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: 296 Temperature: 0.900000 Total energy: -941.119340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.119340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.719340 (E_RNA) where: Base-Base interactions energy: -567.364 where: short stacking energy: -239.895 Base-Backbone interact. energy: -0.663 local terms energy: -250.692316 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -70.365 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: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -912.943952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.943952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.343952 (E_RNA) where: Base-Base interactions energy: -545.908 where: short stacking energy: -235.234 Base-Backbone interact. energy: -1.961 local terms energy: -244.475162 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -74.977 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -849.328945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.328945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.528945 (E_RNA) where: Base-Base interactions energy: -490.259 where: short stacking energy: -203.881 Base-Backbone interact. energy: 0.164 local terms energy: -240.433976 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -807.046103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.046103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.246103 (E_RNA) where: Base-Base interactions energy: -446.160 where: short stacking energy: -190.325 Base-Backbone interact. energy: -1.756 local terms energy: -240.330532 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -61.847 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: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -835.371652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.371652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.771652 (E_RNA) where: Base-Base interactions energy: -481.382 where: short stacking energy: -206.039 Base-Backbone interact. energy: -1.509 local terms energy: -231.879946 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -61.573 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -782.750975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.750975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.150975 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -197.379 Base-Backbone interact. energy: -1.664 local terms energy: -217.029860 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -62.179 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -726.785314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.785314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585314 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -174.794 Base-Backbone interact. energy: -0.558 local terms energy: -213.167237 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -48.675 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -666.690165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.690165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290165 (E_RNA) where: Base-Base interactions energy: -358.160 where: short stacking energy: -159.751 Base-Backbone interact. energy: 0.622 local terms energy: -195.751757 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -40.757 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -629.035216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.035216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.635216 (E_RNA) where: Base-Base interactions energy: -352.764 where: short stacking energy: -134.863 Base-Backbone interact. energy: -1.051 local terms energy: -161.819588 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -29.571 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -565.311300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.311300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.511300 (E_RNA) where: Base-Base interactions energy: -298.811 where: short stacking energy: -130.642 Base-Backbone interact. energy: -1.086 local terms energy: -164.614039 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -32.099 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: 297 Temperature: 0.900000 Total energy: -954.222128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.222128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.822128 (E_RNA) where: Base-Base interactions energy: -563.138 where: short stacking energy: -240.614 Base-Backbone interact. energy: -0.511 local terms energy: -268.173017 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -76.762 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: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -903.620652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.620652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.220652 (E_RNA) where: Base-Base interactions energy: -520.829 where: short stacking energy: -216.763 Base-Backbone interact. energy: -0.142 local terms energy: -260.249957 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -68.621 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -867.494963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.494963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.694963 (E_RNA) where: Base-Base interactions energy: -493.116 where: short stacking energy: -230.187 Base-Backbone interact. energy: 0.558 local terms energy: -256.136669 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -840.434595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.434595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.834595 (E_RNA) where: Base-Base interactions energy: -482.877 where: short stacking energy: -208.326 Base-Backbone interact. energy: 2.629 local terms energy: -239.587062 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -63.484 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -803.672676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.672676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.072676 (E_RNA) where: Base-Base interactions energy: -470.411 where: short stacking energy: -188.806 Base-Backbone interact. energy: -0.664 local terms energy: -211.997360 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -53.532 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -754.120467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.120467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.320467 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -185.175 Base-Backbone interact. energy: -0.431 local terms energy: -214.572050 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -691.783588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.783588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183588 (E_RNA) where: Base-Base interactions energy: -376.796 where: short stacking energy: -157.350 Base-Backbone interact. energy: -1.456 local terms energy: -192.931689 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -643.627518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.627518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827518 (E_RNA) where: Base-Base interactions energy: -342.949 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.361 local terms energy: -181.517222 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -37.237 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: 297 Temperature: 1.300000 Total energy: -650.663433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.663433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.863433 (E_RNA) where: Base-Base interactions energy: -348.944 where: short stacking energy: -159.661 Base-Backbone interact. energy: 1.015 local terms energy: -183.933994 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -46.018 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -558.236652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.036652 (E_RNA) where: Base-Base interactions energy: -291.581 where: short stacking energy: -121.298 Base-Backbone interact. energy: 3.001 local terms energy: -163.456576 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -30.000 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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -950.668218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.668218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.068218 (E_RNA) where: Base-Base interactions energy: -567.429 where: short stacking energy: -247.185 Base-Backbone interact. energy: -0.647 local terms energy: -261.991651 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -74.977 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: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -905.732279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.732279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.932279 (E_RNA) where: Base-Base interactions energy: -530.066 where: short stacking energy: -220.766 Base-Backbone interact. energy: 0.125 local terms energy: -256.991806 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -66.632 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -888.517275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.517275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.717275 (E_RNA) where: Base-Base interactions energy: -522.400 where: short stacking energy: -220.987 Base-Backbone interact. energy: -0.661 local terms energy: -246.655696 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -848.313752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.313752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.913752 (E_RNA) where: Base-Base interactions energy: -477.663 where: short stacking energy: -207.545 Base-Backbone interact. energy: -0.378 local terms energy: -247.873179 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -64.439 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -755.103685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.103685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.503685 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -181.430 Base-Backbone interact. energy: 0.993 local terms energy: -209.034767 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -54.982 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -763.278676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.278676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.878676 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -195.369 Base-Backbone interact. energy: -0.162 local terms energy: -224.490321 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -61.040 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: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -729.820998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.820998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220998 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -178.128 Base-Backbone interact. energy: -0.508 local terms energy: -203.589921 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -644.911853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.911853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.111853 (E_RNA) where: Base-Base interactions energy: -340.177 where: short stacking energy: -143.437 Base-Backbone interact. energy: -3.359 local terms energy: -182.574890 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -36.199 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: 298 Temperature: 1.300000 Total energy: -662.732355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.732355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532355 (E_RNA) where: Base-Base interactions energy: -353.160 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.803 local terms energy: -193.569356 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -38.193 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: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -602.457752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.257752 (E_RNA) where: Base-Base interactions energy: -326.998 where: short stacking energy: -141.559 Base-Backbone interact. energy: 3.732 local terms energy: -163.991714 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -36.584 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: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -940.317010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.317010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.717010 (E_RNA) where: Base-Base interactions energy: -566.127 where: short stacking energy: -235.067 Base-Backbone interact. energy: -0.862 local terms energy: -252.727527 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -65.658 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -930.025605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.025605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.625605 (E_RNA) where: Base-Base interactions energy: -556.640 where: short stacking energy: -244.692 Base-Backbone interact. energy: -0.661 local terms energy: -250.324996 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -74.082 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -858.112950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.112950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.312950 (E_RNA) where: Base-Base interactions energy: -493.647 where: short stacking energy: -207.130 Base-Backbone interact. energy: -0.704 local terms energy: -244.961963 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -836.799253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.799253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.199253 (E_RNA) where: Base-Base interactions energy: -487.203 where: short stacking energy: -217.610 Base-Backbone interact. energy: 3.950 local terms energy: -232.946639 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -58.960 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -747.224229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.224229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.224229 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.148 local terms energy: -223.494900 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -742.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.761883 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -178.046 Base-Backbone interact. energy: -0.251 local terms energy: -217.294223 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -50.985 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: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -726.548235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.548235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.348235 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -179.790 Base-Backbone interact. energy: -0.568 local terms energy: -211.441665 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -54.913 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: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -711.339481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.339481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.539481 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -169.459 Base-Backbone interact. energy: -1.119 local terms energy: -193.243865 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -52.668 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -630.615311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.615311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.615311 (E_RNA) where: Base-Base interactions energy: -342.875 where: short stacking energy: -150.879 Base-Backbone interact. energy: 1.478 local terms energy: -172.218021 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -32.601 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: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -572.642569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.242569 (E_RNA) where: Base-Base interactions energy: -290.038 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.224 local terms energy: -168.980817 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -28.582 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: 300 Temperature: 0.900000 Total energy: -937.231404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.231404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.831404 (E_RNA) where: Base-Base interactions energy: -566.807 where: short stacking energy: -247.741 Base-Backbone interact. energy: -0.678 local terms energy: -247.346747 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -68.186 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -902.606398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.606398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.206398 (E_RNA) where: Base-Base interactions energy: -533.777 where: short stacking energy: -210.482 Base-Backbone interact. energy: -1.220 local terms energy: -245.209294 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -70.570 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -879.708816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.708816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.908816 (E_RNA) where: Base-Base interactions energy: -505.346 where: short stacking energy: -220.349 Base-Backbone interact. energy: -1.054 local terms energy: -254.509333 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -71.208 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -867.883481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.883481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.083481 (E_RNA) where: Base-Base interactions energy: -504.615 where: short stacking energy: -227.821 Base-Backbone interact. energy: 0.330 local terms energy: -244.798968 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -73.164 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: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -789.426663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.426663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.826663 (E_RNA) where: Base-Base interactions energy: -446.477 where: short stacking energy: -198.310 Base-Backbone interact. energy: 0.610 local terms energy: -222.958768 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -58.503 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -733.502440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.502440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.902440 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -177.643 Base-Backbone interact. energy: -0.411 local terms energy: -203.531150 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -41.852 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: 300 Temperature: 1.200000 Total energy: -775.448343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.448343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.248343 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -191.618 Base-Backbone interact. energy: -1.900 local terms energy: -215.446835 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -58.247 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -687.894679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.894679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294679 (E_RNA) where: Base-Base interactions energy: -371.188 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.744 local terms energy: -195.362744 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.693 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: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -627.551588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.551588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.951588 (E_RNA) where: Base-Base interactions energy: -333.023 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.648 local terms energy: -173.279747 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -27.562 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: 300 Temperature: 1.350000 Total energy: -564.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.309181 (E_RNA) where: Base-Base interactions energy: -304.417 where: short stacking energy: -127.134 Base-Backbone interact. energy: 4.917 local terms energy: -160.809043 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -29.334 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -942.554104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.554104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.154104 (E_RNA) where: Base-Base interactions energy: -556.135 where: short stacking energy: -231.238 Base-Backbone interact. energy: -0.590 local terms energy: -263.428582 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -69.704 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: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -886.324543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.324543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.924543 (E_RNA) where: Base-Base interactions energy: -506.080 where: short stacking energy: -216.576 Base-Backbone interact. energy: -1.790 local terms energy: -256.055048 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -70.930 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -870.633257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.633257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.833257 (E_RNA) where: Base-Base interactions energy: -535.431 where: short stacking energy: -216.026 Base-Backbone interact. energy: -0.896 local terms energy: -215.506568 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -874.646759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.646759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.246759 (E_RNA) where: Base-Base interactions energy: -503.194 where: short stacking energy: -225.385 Base-Backbone interact. energy: -1.087 local terms energy: -247.965263 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -71.687 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: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -777.627670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.627670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.227670 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -204.586 Base-Backbone interact. energy: -0.931 local terms energy: -208.954037 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -55.084 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -760.178384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.178384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.378384 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -202.049 Base-Backbone interact. energy: 1.515 local terms energy: -217.848966 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -710.455319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.455319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.455319 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -176.806 Base-Backbone interact. energy: 0.158 local terms energy: -200.490192 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -43.587 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -656.379814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.379814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.979814 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.086 local terms energy: -157.197271 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -35.092 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: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -642.571872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.571872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.771872 (E_RNA) where: Base-Base interactions energy: -333.886 where: short stacking energy: -126.746 Base-Backbone interact. energy: -1.105 local terms energy: -188.780191 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -34.568 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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -571.947236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.547236 (E_RNA) where: Base-Base interactions energy: -304.300 where: short stacking energy: -135.840 Base-Backbone interact. energy: 1.037 local terms energy: -164.284157 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -23.672 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -949.499974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.499974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.099974 (E_RNA) where: Base-Base interactions energy: -569.740 where: short stacking energy: -237.111 Base-Backbone interact. energy: -0.927 local terms energy: -256.432946 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -72.586 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: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -885.012917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.012917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.212917 (E_RNA) where: Base-Base interactions energy: -526.212 where: short stacking energy: -219.260 Base-Backbone interact. energy: -2.100 local terms energy: -237.900917 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -68.737 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -880.293386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.293386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.893386 (E_RNA) where: Base-Base interactions energy: -503.440 where: short stacking energy: -217.936 Base-Backbone interact. energy: -0.276 local terms energy: -254.177485 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -76.383 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -859.048208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.048208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.448208 (E_RNA) where: Base-Base interactions energy: -496.639 where: short stacking energy: -210.156 Base-Backbone interact. energy: -0.242 local terms energy: -241.567027 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -63.590 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -786.922610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.922610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.522610 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -183.973 Base-Backbone interact. energy: -1.256 local terms energy: -253.065099 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -63.487 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -740.458222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.458222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.658222 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.167 local terms energy: -218.408985 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -705.337299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.337299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537299 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.263 local terms energy: -188.428549 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -672.708024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.708024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908024 (E_RNA) where: Base-Base interactions energy: -368.003 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.805 local terms energy: -185.099657 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -32.010 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: 302 Temperature: 1.300000 Total energy: -618.585370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.585370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.585370 (E_RNA) where: Base-Base interactions energy: -334.865 where: short stacking energy: -124.996 Base-Backbone interact. energy: 1.376 local terms energy: -177.096646 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -38.736 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -594.607309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.607309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.207309 (E_RNA) where: Base-Base interactions energy: -317.801 where: short stacking energy: -121.729 Base-Backbone interact. energy: -1.092 local terms energy: -153.314498 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -24.029 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: 303 Temperature: 0.900000 Total energy: -942.004843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.004843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.204843 (E_RNA) where: Base-Base interactions energy: -562.769 where: short stacking energy: -238.110 Base-Backbone interact. energy: -1.282 local terms energy: -259.153695 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -72.753 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -895.455744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.455744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.855744 (E_RNA) where: Base-Base interactions energy: -526.545 where: short stacking energy: -214.711 Base-Backbone interact. energy: -1.728 local terms energy: -246.583369 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -62.645 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: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -857.678563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.678563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.078563 (E_RNA) where: Base-Base interactions energy: -493.899 where: short stacking energy: -219.434 Base-Backbone interact. energy: -1.182 local terms energy: -241.997718 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -850.781454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.781454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.381454 (E_RNA) where: Base-Base interactions energy: -497.463 where: short stacking energy: -209.893 Base-Backbone interact. energy: 1.988 local terms energy: -232.906676 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -59.179 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: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -782.374820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.374820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.774820 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -208.577 Base-Backbone interact. energy: -0.579 local terms energy: -228.960889 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -60.745 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -756.546162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.546162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.946162 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -174.605 Base-Backbone interact. energy: -1.107 local terms energy: -231.300833 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -51.978 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -712.090680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.090680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490680 (E_RNA) where: Base-Base interactions energy: -388.935 where: short stacking energy: -179.561 Base-Backbone interact. energy: -0.872 local terms energy: -201.683689 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -674.684362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.684362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.884362 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -154.251 Base-Backbone interact. energy: -1.465 local terms energy: -170.832435 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -28.574 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: 303 Temperature: 1.300000 Total energy: -613.953120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.953120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.353120 (E_RNA) where: Base-Base interactions energy: -320.966 where: short stacking energy: -142.141 Base-Backbone interact. energy: -1.153 local terms energy: -180.233693 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -34.377 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -590.297992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.297992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.697992 (E_RNA) where: Base-Base interactions energy: -299.988 where: short stacking energy: -126.400 Base-Backbone interact. energy: -1.195 local terms energy: -177.514465 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -27.724 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: 304 Temperature: 0.900000 Total energy: -955.078254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.078254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.478254 (E_RNA) where: Base-Base interactions energy: -565.057 where: short stacking energy: -239.645 Base-Backbone interact. energy: -1.146 local terms energy: -268.275088 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -76.269 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -894.384391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.384391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.584391 (E_RNA) where: Base-Base interactions energy: -534.537 where: short stacking energy: -225.882 Base-Backbone interact. energy: 0.021 local terms energy: -241.068251 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -67.486 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -876.337117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.337117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.737117 (E_RNA) where: Base-Base interactions energy: -514.008 where: short stacking energy: -217.213 Base-Backbone interact. energy: -0.841 local terms energy: -240.888409 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -852.982511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.982511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.582511 (E_RNA) where: Base-Base interactions energy: -496.756 where: short stacking energy: -217.520 Base-Backbone interact. energy: 0.328 local terms energy: -234.154273 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -64.450 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: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -756.266055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.266055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.266055 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -192.739 Base-Backbone interact. energy: 0.971 local terms energy: -205.047285 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -766.690075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.690075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.490075 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -197.785 Base-Backbone interact. energy: 0.670 local terms energy: -219.455115 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -717.593664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.593664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793664 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -163.614 Base-Backbone interact. energy: -2.200 local terms energy: -200.835496 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -657.797306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.797306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.997306 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -137.303 Base-Backbone interact. energy: 0.885 local terms energy: -184.309165 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -27.688 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -627.160578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.160578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.360578 (E_RNA) where: Base-Base interactions energy: -330.774 where: short stacking energy: -123.296 Base-Backbone interact. energy: -1.940 local terms energy: -175.646545 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -33.312 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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -585.402592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.402592 (E_RNA) where: Base-Base interactions energy: -303.305 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.098 local terms energy: -164.999481 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -29.109 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -946.897249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.897249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.497249 (E_RNA) where: Base-Base interactions energy: -548.282 where: short stacking energy: -226.531 Base-Backbone interact. energy: -0.795 local terms energy: -275.419941 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -70.965 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: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -898.066070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.066070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.666070 (E_RNA) where: Base-Base interactions energy: -540.896 where: short stacking energy: -219.879 Base-Backbone interact. energy: -0.088 local terms energy: -234.681956 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -67.314 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -873.731118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.731118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.331118 (E_RNA) where: Base-Base interactions energy: -516.507 where: short stacking energy: -222.407 Base-Backbone interact. energy: -0.508 local terms energy: -234.316497 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -62.189 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -841.065282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.065282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.265282 (E_RNA) where: Base-Base interactions energy: -484.754 where: short stacking energy: -207.062 Base-Backbone interact. energy: -1.522 local terms energy: -235.989184 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -60.094 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: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -771.122847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.122847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.122847 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -194.874 Base-Backbone interact. energy: -0.791 local terms energy: -237.013341 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -773.156838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.156838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.756838 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -196.450 Base-Backbone interact. energy: -0.415 local terms energy: -223.973575 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -56.624 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: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -725.169521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.169521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.969521 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.307 local terms energy: -207.976519 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -40.079 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -656.677587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.677587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277587 (E_RNA) where: Base-Base interactions energy: -340.178 where: short stacking energy: -140.186 Base-Backbone interact. energy: -1.859 local terms energy: -192.240690 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -33.733 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: 305 Temperature: 1.300000 Total energy: -691.796162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.796162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796162 (E_RNA) where: Base-Base interactions energy: -368.762 where: short stacking energy: -155.063 Base-Backbone interact. energy: 0.138 local terms energy: -206.171661 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -39.969 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: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -559.206709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.206709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.006709 (E_RNA) where: Base-Base interactions energy: -281.737 where: short stacking energy: -105.638 Base-Backbone interact. energy: 0.109 local terms energy: -171.378501 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -23.979 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: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -960.100422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.100422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.500422 (E_RNA) where: Base-Base interactions energy: -577.904 where: short stacking energy: -237.209 Base-Backbone interact. energy: -0.985 local terms energy: -260.610845 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -74.847 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: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -888.450972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.450972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.050972 (E_RNA) where: Base-Base interactions energy: -521.704 where: short stacking energy: -201.923 Base-Backbone interact. energy: -2.853 local terms energy: -241.494206 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -59.120 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -858.736819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.736819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.136819 (E_RNA) where: Base-Base interactions energy: -490.541 where: short stacking energy: -204.348 Base-Backbone interact. energy: -0.840 local terms energy: -246.756566 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -820.882439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.282439 (E_RNA) where: Base-Base interactions energy: -470.630 where: short stacking energy: -211.695 Base-Backbone interact. energy: 0.543 local terms energy: -230.195304 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -60.958 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: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -777.856257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.856257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.456257 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -188.212 Base-Backbone interact. energy: 0.883 local terms energy: -220.416835 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -51.926 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -750.352881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.352881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.952881 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -178.598 Base-Backbone interact. energy: -0.329 local terms energy: -216.982416 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -53.976 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -741.024447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.024447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.624447 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -167.048 Base-Backbone interact. energy: -1.118 local terms energy: -222.979492 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -52.991 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -655.496570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.496570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.096570 (E_RNA) where: Base-Base interactions energy: -341.828 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.209 local terms energy: -191.059162 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -38.726 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: 306 Temperature: 1.300000 Total energy: -678.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.473114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673114 (E_RNA) where: Base-Base interactions energy: -379.016 where: short stacking energy: -150.543 Base-Backbone interact. energy: -0.706 local terms energy: -179.950776 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -29.246 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -554.956431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.956431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.156431 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.744 local terms energy: -147.351445 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -29.937 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: 307 Temperature: 0.900000 Total energy: -947.697749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.697749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.097749 (E_RNA) where: Base-Base interactions energy: -566.709 where: short stacking energy: -230.683 Base-Backbone interact. energy: 0.688 local terms energy: -261.077137 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -69.531 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: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -892.495598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.495598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.095598 (E_RNA) where: Base-Base interactions energy: -515.956 where: short stacking energy: -203.330 Base-Backbone interact. energy: -2.559 local terms energy: -251.580909 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -64.056 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: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -881.046218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.046218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.446218 (E_RNA) where: Base-Base interactions energy: -527.821 where: short stacking energy: -216.027 Base-Backbone interact. energy: -1.941 local terms energy: -230.684466 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -826.777962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.777962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.977962 (E_RNA) where: Base-Base interactions energy: -461.996 where: short stacking energy: -198.810 Base-Backbone interact. energy: -0.368 local terms energy: -245.613973 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -57.562 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -810.956352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.956352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.356352 (E_RNA) where: Base-Base interactions energy: -463.204 where: short stacking energy: -206.098 Base-Backbone interact. energy: -1.941 local terms energy: -225.211266 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -58.554 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -763.397123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.397123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.397123 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -176.760 Base-Backbone interact. energy: -1.178 local terms energy: -223.765886 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -722.062948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.062948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262948 (E_RNA) where: Base-Base interactions energy: -385.543 where: short stacking energy: -161.325 Base-Backbone interact. energy: 0.558 local terms energy: -218.277291 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -660.372133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.372133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.172133 (E_RNA) where: Base-Base interactions energy: -367.213 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.331 local terms energy: -177.628634 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -24.311 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: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -627.980022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.980022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.180022 (E_RNA) where: Base-Base interactions energy: -330.647 where: short stacking energy: -133.394 Base-Backbone interact. energy: -1.043 local terms energy: -177.489959 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -30.080 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -572.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.017431 (E_RNA) where: Base-Base interactions energy: -286.537 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.502 local terms energy: -175.978722 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -30.129 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: 308 Temperature: 0.900000 Total energy: -956.238241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.238241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.838241 (E_RNA) where: Base-Base interactions energy: -558.240 where: short stacking energy: -241.693 Base-Backbone interact. energy: 0.165 local terms energy: -275.762983 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -75.134 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -892.312988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.312988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.912988 (E_RNA) where: Base-Base interactions energy: -520.818 where: short stacking energy: -207.484 Base-Backbone interact. energy: -3.071 local terms energy: -246.023484 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -61.247 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: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -886.210606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.210606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.810606 (E_RNA) where: Base-Base interactions energy: -521.960 where: short stacking energy: -225.520 Base-Backbone interact. energy: -1.514 local terms energy: -240.336111 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -75.471 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -832.036468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.036468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.436468 (E_RNA) where: Base-Base interactions energy: -470.059 where: short stacking energy: -201.844 Base-Backbone interact. energy: -1.616 local terms energy: -239.762287 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -57.365 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: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -774.973547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.973547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.173547 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -186.665 Base-Backbone interact. energy: 1.169 local terms energy: -216.942431 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -748.408934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.408934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.808934 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -181.439 Base-Backbone interact. energy: -0.684 local terms energy: -216.300553 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -46.911 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: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -698.521544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.521544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721544 (E_RNA) where: Base-Base interactions energy: -367.965 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.420 local terms energy: -211.336989 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -667.659032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.659032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.459032 (E_RNA) where: Base-Base interactions energy: -355.997 where: short stacking energy: -142.966 Base-Backbone interact. energy: 0.382 local terms energy: -196.843784 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -38.923 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -613.811975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.811975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.611975 (E_RNA) where: Base-Base interactions energy: -335.129 where: short stacking energy: -142.991 Base-Backbone interact. energy: 1.021 local terms energy: -173.504178 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -32.676 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -608.851594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.851594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051594 (E_RNA) where: Base-Base interactions energy: -339.291 where: short stacking energy: -121.053 Base-Backbone interact. energy: 10.673 local terms energy: -161.433085 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -20.263 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -957.476898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.476898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.076898 (E_RNA) where: Base-Base interactions energy: -556.553 where: short stacking energy: -239.145 Base-Backbone interact. energy: -1.013 local terms energy: -277.511077 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -78.116 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -905.343036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.343036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.343036 (E_RNA) where: Base-Base interactions energy: -524.653 where: short stacking energy: -236.590 Base-Backbone interact. energy: -1.046 local terms energy: -262.643821 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -72.932 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -874.279592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.279592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.679592 (E_RNA) where: Base-Base interactions energy: -522.398 where: short stacking energy: -197.052 Base-Backbone interact. energy: -1.330 local terms energy: -229.951920 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -829.738677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.738677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.738677 (E_RNA) where: Base-Base interactions energy: -478.693 where: short stacking energy: -218.724 Base-Backbone interact. energy: 0.072 local terms energy: -234.117666 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -752.061015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.061015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.661015 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -174.085 Base-Backbone interact. energy: -1.290 local terms energy: -206.442603 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -45.094 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -749.378192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.378192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.178192 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -184.662 Base-Backbone interact. energy: -0.706 local terms energy: -213.854524 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -688.736292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.736292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336292 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.118 local terms energy: -183.834870 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -37.448 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: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -661.680216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.680216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.280216 (E_RNA) where: Base-Base interactions energy: -373.300 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.675 local terms energy: -165.305072 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -597.558110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.558110 (E_RNA) where: Base-Base interactions energy: -326.601 where: short stacking energy: -119.070 Base-Backbone interact. energy: 3.378 local terms energy: -157.335065 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -15.768 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: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -596.789199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.389199 (E_RNA) where: Base-Base interactions energy: -325.887 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.095 local terms energy: -157.407559 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -17.846 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: 310 Temperature: 0.900000 Total energy: -943.570574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.570574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.170574 (E_RNA) where: Base-Base interactions energy: -579.889 where: short stacking energy: -239.512 Base-Backbone interact. energy: -1.676 local terms energy: -239.605545 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -67.575 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -905.114709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.114709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.714709 (E_RNA) where: Base-Base interactions energy: -531.445 where: short stacking energy: -242.621 Base-Backbone interact. energy: -0.936 local terms energy: -250.334064 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -78.939 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -888.835600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.835600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.435600 (E_RNA) where: Base-Base interactions energy: -527.871 where: short stacking energy: -209.826 Base-Backbone interact. energy: -1.755 local terms energy: -236.809609 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -57.370 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -823.884104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.884104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.284104 (E_RNA) where: Base-Base interactions energy: -482.649 where: short stacking energy: -211.233 Base-Backbone interact. energy: -1.193 local terms energy: -219.442012 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -62.172 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: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -778.349649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.349649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.549649 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.516 local terms energy: -219.681345 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -55.296 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -754.013938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.013938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.213938 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -182.250 Base-Backbone interact. energy: -0.455 local terms energy: -217.139993 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -702.908385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.908385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108385 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -166.200 Base-Backbone interact. energy: 0.773 local terms energy: -204.670127 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -700.510366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.510366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.910366 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -161.140 Base-Backbone interact. energy: -1.007 local terms energy: -186.226303 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.945 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -628.831404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.831404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231404 (E_RNA) where: Base-Base interactions energy: -342.733 where: short stacking energy: -143.885 Base-Backbone interact. energy: 1.044 local terms energy: -184.542004 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -42.047 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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -615.777235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.777235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.377235 (E_RNA) where: Base-Base interactions energy: -340.770 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.804 local terms energy: -151.803517 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -29.831 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: 311 Temperature: 0.900000 Total energy: -954.351906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.351906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.951906 (E_RNA) where: Base-Base interactions energy: -572.262 where: short stacking energy: -237.076 Base-Backbone interact. energy: 0.036 local terms energy: -259.725677 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -75.295 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: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -913.444335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.444335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.044335 (E_RNA) where: Base-Base interactions energy: -532.932 where: short stacking energy: -240.654 Base-Backbone interact. energy: -1.464 local terms energy: -256.649108 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -75.927 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -876.694858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.694858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.094858 (E_RNA) where: Base-Base interactions energy: -519.202 where: short stacking energy: -226.858 Base-Backbone interact. energy: -0.867 local terms energy: -236.025863 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -815.900138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.900138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.900138 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -199.938 Base-Backbone interact. energy: -0.362 local terms energy: -251.918602 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -67.705 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -817.417316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.417316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.217316 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -198.650 Base-Backbone interact. energy: 1.567 local terms energy: -256.059069 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -757.103974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.103974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.103974 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -191.103 Base-Backbone interact. energy: 2.137 local terms energy: -220.614527 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -698.532855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.532855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332855 (E_RNA) where: Base-Base interactions energy: -377.337 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.356 local terms energy: -205.639478 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -45.707 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -693.575552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.575552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.175552 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -151.985 Base-Backbone interact. energy: 2.358 local terms energy: -176.287595 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -34.754 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -628.561550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.561550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.161550 (E_RNA) where: Base-Base interactions energy: -331.641 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.561 local terms energy: -182.959054 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -26.609 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -614.822511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.822511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.022511 (E_RNA) where: Base-Base interactions energy: -314.729 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.941 local terms energy: -180.352391 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -39.232 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -937.730477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.730477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.330477 (E_RNA) where: Base-Base interactions energy: -547.449 where: short stacking energy: -238.933 Base-Backbone interact. energy: -0.665 local terms energy: -267.216841 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -71.642 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -911.917424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.917424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.917424 (E_RNA) where: Base-Base interactions energy: -526.440 where: short stacking energy: -229.688 Base-Backbone interact. energy: 0.217 local terms energy: -268.694538 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -76.153 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -852.012501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.012501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.412501 (E_RNA) where: Base-Base interactions energy: -502.465 where: short stacking energy: -215.923 Base-Backbone interact. energy: -2.032 local terms energy: -226.915779 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -813.611765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.611765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.011765 (E_RNA) where: Base-Base interactions energy: -465.101 where: short stacking energy: -189.193 Base-Backbone interact. energy: 2.233 local terms energy: -230.143455 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -62.340 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -844.321252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.321252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.721252 (E_RNA) where: Base-Base interactions energy: -503.289 where: short stacking energy: -222.198 Base-Backbone interact. energy: -0.646 local terms energy: -219.786944 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -65.258 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -734.520119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.520119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.120119 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -179.424 Base-Backbone interact. energy: -1.856 local terms energy: -217.956499 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -696.684749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.684749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.484749 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -161.292 Base-Backbone interact. energy: -2.101 local terms energy: -205.637205 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -36.279 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: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -689.821998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.821998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.021998 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -164.264 Base-Backbone interact. energy: -1.475 local terms energy: -189.226450 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -40.485 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: 312 Temperature: 1.300000 Total energy: -626.104500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.104500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.704500 (E_RNA) where: Base-Base interactions energy: -332.490 where: short stacking energy: -135.606 Base-Backbone interact. energy: -1.015 local terms energy: -179.199293 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -42.489 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -634.862022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.862022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.062022 (E_RNA) where: Base-Base interactions energy: -353.176 where: short stacking energy: -141.425 Base-Backbone interact. energy: 2.613 local terms energy: -165.498384 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -34.941 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -945.393670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.393670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.993670 (E_RNA) where: Base-Base interactions energy: -554.241 where: short stacking energy: -243.201 Base-Backbone interact. energy: -1.726 local terms energy: -267.027345 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -70.922 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -914.208148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.208148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.408148 (E_RNA) where: Base-Base interactions energy: -533.500 where: short stacking energy: -241.395 Base-Backbone interact. energy: -0.535 local terms energy: -261.372868 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -77.095 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -850.199833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.199833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.599834 (E_RNA) where: Base-Base interactions energy: -475.951 where: short stacking energy: -225.347 Base-Backbone interact. energy: -0.342 local terms energy: -253.307499 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -833.718349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.718349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.318349 (E_RNA) where: Base-Base interactions energy: -476.136 where: short stacking energy: -214.293 Base-Backbone interact. energy: -0.307 local terms energy: -234.874514 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -64.289 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -777.318007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.318007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.918007 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -176.237 Base-Backbone interact. energy: -0.692 local terms energy: -231.293967 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -54.479 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -761.468846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.468846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.668846 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -179.893 Base-Backbone interact. energy: -1.526 local terms energy: -230.435528 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -729.507821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.507821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.907821 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.304 local terms energy: -198.833954 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -625.266731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.266731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.466731 (E_RNA) where: Base-Base interactions energy: -335.868 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.053 local terms energy: -179.546310 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -33.284 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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -660.169502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.169502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.569502 (E_RNA) where: Base-Base interactions energy: -342.814 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.436 local terms energy: -196.318709 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -34.213 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -621.690449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.690449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.090449 (E_RNA) where: Base-Base interactions energy: -330.641 where: short stacking energy: -121.336 Base-Backbone interact. energy: 2.403 local terms energy: -172.852507 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -31.107 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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -946.635085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.635085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.035085 (E_RNA) where: Base-Base interactions energy: -576.699 where: short stacking energy: -237.969 Base-Backbone interact. energy: -0.826 local terms energy: -248.510641 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -70.468 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -897.388992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.388992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.988992 (E_RNA) where: Base-Base interactions energy: -525.928 where: short stacking energy: -230.166 Base-Backbone interact. energy: -1.019 local terms energy: -248.041390 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -72.486 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -857.480758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.480758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.080758 (E_RNA) where: Base-Base interactions energy: -485.258 where: short stacking energy: -218.961 Base-Backbone interact. energy: -0.036 local terms energy: -249.786833 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -70.308 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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -858.769219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.769219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.369219 (E_RNA) where: Base-Base interactions energy: -481.969 where: short stacking energy: -206.251 Base-Backbone interact. energy: -1.188 local terms energy: -253.212795 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -69.148 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: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -767.884267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.884267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.284267 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -177.584 Base-Backbone interact. energy: 0.525 local terms energy: -215.048345 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -54.790 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -714.788137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.788137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988137 (E_RNA) where: Base-Base interactions energy: -401.958 where: short stacking energy: -166.488 Base-Backbone interact. energy: 0.778 local terms energy: -194.808245 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -661.890824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.890824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.890824 (E_RNA) where: Base-Base interactions energy: -338.783 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.687 local terms energy: -205.420348 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -27.751 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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -698.842484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.842484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.242484 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -163.878 Base-Backbone interact. energy: 0.746 local terms energy: -194.248347 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -45.693 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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -648.013698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.013698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413698 (E_RNA) where: Base-Base interactions energy: -358.642 where: short stacking energy: -133.626 Base-Backbone interact. energy: -1.213 local terms energy: -185.558313 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -37.709 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -631.691177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.691177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891177 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -134.670 Base-Backbone interact. energy: 0.463 local terms energy: -179.745152 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -32.502 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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -942.733405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.733405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.333405 (E_RNA) where: Base-Base interactions energy: -559.274 where: short stacking energy: -235.438 Base-Backbone interact. energy: -1.069 local terms energy: -259.989901 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -68.603 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -891.209346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.209346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.809346 (E_RNA) where: Base-Base interactions energy: -527.091 where: short stacking energy: -220.892 Base-Backbone interact. energy: -0.666 local terms energy: -241.053189 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -73.404 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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -851.187793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.187793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.387793 (E_RNA) where: Base-Base interactions energy: -485.625 where: short stacking energy: -202.304 Base-Backbone interact. energy: -0.494 local terms energy: -246.268862 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -780.422948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.422948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.022948 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -194.553 Base-Backbone interact. energy: 0.688 local terms energy: -220.988930 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -57.636 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: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -836.683104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.683104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.083104 (E_RNA) where: Base-Base interactions energy: -484.484 where: short stacking energy: -226.305 Base-Backbone interact. energy: -1.647 local terms energy: -229.951850 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -60.531 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: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -697.754497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.754497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154497 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -156.787 Base-Backbone interact. energy: 0.008 local terms energy: -186.237516 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -30.349 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -709.017229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.017229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617229 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.989 local terms energy: -203.907236 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -43.588 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: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -673.015199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.015199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.415199 (E_RNA) where: Base-Base interactions energy: -366.876 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.452 local terms energy: -185.086776 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -35.413 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -623.495694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.495694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.295694 (E_RNA) where: Base-Base interactions energy: -329.680 where: short stacking energy: -120.161 Base-Backbone interact. energy: -2.343 local terms energy: -185.272531 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -30.674 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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -630.964061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.964061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.964061 (E_RNA) where: Base-Base interactions energy: -342.782 where: short stacking energy: -141.616 Base-Backbone interact. energy: -1.536 local terms energy: -169.646216 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -32.848 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: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -902.527656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.527656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.927656 (E_RNA) where: Base-Base interactions energy: -516.227 where: short stacking energy: -234.936 Base-Backbone interact. energy: -1.131 local terms energy: -264.569782 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -71.580 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -937.068746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.068746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.668746 (E_RNA) where: Base-Base interactions energy: -554.737 where: short stacking energy: -238.414 Base-Backbone interact. energy: -1.610 local terms energy: -258.321679 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -70.827 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -874.326778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.326778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.926778 (E_RNA) where: Base-Base interactions energy: -498.100 where: short stacking energy: -231.679 Base-Backbone interact. energy: -1.060 local terms energy: -252.766398 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -77.659 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -804.864814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.864814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.264814 (E_RNA) where: Base-Base interactions energy: -454.984 where: short stacking energy: -202.715 Base-Backbone interact. energy: -0.580 local terms energy: -228.700822 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -59.925 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -828.264744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.264744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.864744 (E_RNA) where: Base-Base interactions energy: -477.077 where: short stacking energy: -182.781 Base-Backbone interact. energy: -0.390 local terms energy: -228.397639 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -59.471 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -718.846229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.846229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646229 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.935 local terms energy: -206.343192 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -687.402832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.402832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002832 (E_RNA) where: Base-Base interactions energy: -375.511 where: short stacking energy: -152.595 Base-Backbone interact. energy: -1.043 local terms energy: -188.448522 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -40.450 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -678.873216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.873216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.473216 (E_RNA) where: Base-Base interactions energy: -378.831 where: short stacking energy: -165.004 Base-Backbone interact. energy: 3.998 local terms energy: -181.640503 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -39.656 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: 316 Temperature: 1.300000 Total energy: -661.565742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.565742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965742 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -150.052 Base-Backbone interact. energy: 5.589 local terms energy: -183.948961 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -36.455 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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -618.733480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.733480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533480 (E_RNA) where: Base-Base interactions energy: -351.289 where: short stacking energy: -134.820 Base-Backbone interact. energy: 0.967 local terms energy: -162.211613 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -30.626 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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -904.708426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.708426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.708426 (E_RNA) where: Base-Base interactions energy: -524.660 where: short stacking energy: -219.653 Base-Backbone interact. energy: 0.895 local terms energy: -263.943428 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -68.903 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: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -936.532256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.532256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.132256 (E_RNA) where: Base-Base interactions energy: -544.023 where: short stacking energy: -234.209 Base-Backbone interact. energy: -0.552 local terms energy: -269.557399 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -73.049 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -870.375233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.375233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.575233 (E_RNA) where: Base-Base interactions energy: -496.192 where: short stacking energy: -216.682 Base-Backbone interact. energy: -0.012 local terms energy: -255.371537 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -845.728951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.728951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.128951 (E_RNA) where: Base-Base interactions energy: -498.687 where: short stacking energy: -202.088 Base-Backbone interact. energy: -0.644 local terms energy: -225.798491 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -60.700 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -784.035305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.035305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.435305 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -193.015 Base-Backbone interact. energy: 2.134 local terms energy: -230.388530 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -54.147 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -716.112766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.112766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512766 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.327 local terms energy: -203.399337 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -39.521 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -687.423462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.423462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023462 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -152.406 Base-Backbone interact. energy: -1.164 local terms energy: -202.135089 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -41.108 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: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -686.655127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.655127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.255127 (E_RNA) where: Base-Base interactions energy: -353.215 where: short stacking energy: -166.938 Base-Backbone interact. energy: 0.355 local terms energy: -220.394979 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -47.080 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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -653.184913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.184913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.384913 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -156.190 Base-Backbone interact. energy: 1.347 local terms energy: -178.894501 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -42.620 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -575.157531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.957531 (E_RNA) where: Base-Base interactions energy: -288.937 where: short stacking energy: -126.053 Base-Backbone interact. energy: -3.824 local terms energy: -176.196518 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -25.964 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -956.307492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.307492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.707492 (E_RNA) where: Base-Base interactions energy: -565.700 where: short stacking energy: -239.713 Base-Backbone interact. energy: -1.034 local terms energy: -268.972641 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -70.837 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: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -893.419260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.419260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.819260 (E_RNA) where: Base-Base interactions energy: -512.290 where: short stacking energy: -226.339 Base-Backbone interact. energy: -0.527 local terms energy: -260.002691 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -76.920 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -899.080223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.080223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.480223 (E_RNA) where: Base-Base interactions energy: -527.401 where: short stacking energy: -220.549 Base-Backbone interact. energy: -0.240 local terms energy: -250.838817 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -831.612044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.612044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.212044 (E_RNA) where: Base-Base interactions energy: -474.904 where: short stacking energy: -200.214 Base-Backbone interact. energy: -0.510 local terms energy: -233.797969 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -64.983 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: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -773.441445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.441445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.841445 (E_RNA) where: Base-Base interactions energy: -428.468 where: short stacking energy: -183.534 Base-Backbone interact. energy: 1.391 local terms energy: -225.763705 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -60.826 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -689.228303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.228303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828303 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.180 local terms energy: -191.224095 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -43.748 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -705.109093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.109093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309093 (E_RNA) where: Base-Base interactions energy: -379.462 where: short stacking energy: -165.375 Base-Backbone interact. energy: 0.020 local terms energy: -206.867295 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -654.187742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.187742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.987742 (E_RNA) where: Base-Base interactions energy: -346.504 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.938 local terms energy: -191.545785 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -38.049 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: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -640.168714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.168714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.968714 (E_RNA) where: Base-Base interactions energy: -357.728 where: short stacking energy: -143.181 Base-Backbone interact. energy: -1.268 local terms energy: -174.972927 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -28.543 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: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -630.169444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.169444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569444 (E_RNA) where: Base-Base interactions energy: -328.653 where: short stacking energy: -131.720 Base-Backbone interact. energy: -1.409 local terms energy: -179.507100 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -36.121 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -949.940377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.940377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.540377 (E_RNA) where: Base-Base interactions energy: -567.427 where: short stacking energy: -232.181 Base-Backbone interact. energy: 0.362 local terms energy: -260.475102 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -70.765 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -920.544345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.544345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.144345 (E_RNA) where: Base-Base interactions energy: -558.238 where: short stacking energy: -225.825 Base-Backbone interact. energy: -1.160 local terms energy: -238.747104 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -69.796 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -894.548008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.548008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.948008 (E_RNA) where: Base-Base interactions energy: -511.691 where: short stacking energy: -215.233 Base-Backbone interact. energy: -1.150 local terms energy: -261.106835 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -833.846724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.846724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.246724 (E_RNA) where: Base-Base interactions energy: -483.597 where: short stacking energy: -216.455 Base-Backbone interact. energy: -0.423 local terms energy: -229.226334 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -71.069 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -799.754222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.754222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.954222 (E_RNA) where: Base-Base interactions energy: -448.690 where: short stacking energy: -193.565 Base-Backbone interact. energy: -1.748 local terms energy: -230.516445 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -57.288 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -703.876541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.876541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276541 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -163.946 Base-Backbone interact. energy: 0.040 local terms energy: -207.754408 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -49.291 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -700.208360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.208360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408360 (E_RNA) where: Base-Base interactions energy: -373.854 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.736 local terms energy: -206.817624 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -652.768872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.768872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.968872 (E_RNA) where: Base-Base interactions energy: -360.545 where: short stacking energy: -154.430 Base-Backbone interact. energy: -1.031 local terms energy: -181.392969 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -40.539 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -582.162585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.562585 (E_RNA) where: Base-Base interactions energy: -304.726 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.379 local terms energy: -165.458410 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -20.795 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: 319 Temperature: 1.350000 Total energy: -635.583298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.583298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.783298 (E_RNA) where: Base-Base interactions energy: -340.326 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.396 local terms energy: -176.061181 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -43.298 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -943.197059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.197059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.597059 (E_RNA) where: Base-Base interactions energy: -571.186 where: short stacking energy: -236.798 Base-Backbone interact. energy: 0.263 local terms energy: -251.674087 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -66.904 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -901.290242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.290242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.890242 (E_RNA) where: Base-Base interactions energy: -544.194 where: short stacking energy: -210.373 Base-Backbone interact. energy: -1.397 local terms energy: -233.299317 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -64.330 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -853.601893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.601893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.201893 (E_RNA) where: Base-Base interactions energy: -489.064 where: short stacking energy: -217.878 Base-Backbone interact. energy: -0.994 local terms energy: -241.143298 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -61.186 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -881.309968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.309968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.709968 (E_RNA) where: Base-Base interactions energy: -506.641 where: short stacking energy: -214.599 Base-Backbone interact. energy: -0.541 local terms energy: -253.528029 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -68.072 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -810.461316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.461316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.061316 (E_RNA) where: Base-Base interactions energy: -451.301 where: short stacking energy: -202.434 Base-Backbone interact. energy: 0.277 local terms energy: -237.036943 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -52.270 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -748.046579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.046579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.246579 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -186.568 Base-Backbone interact. energy: -1.116 local terms energy: -219.697445 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -705.872475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.872475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072475 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -178.671 Base-Backbone interact. energy: -1.426 local terms energy: -196.412692 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -642.862122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.862122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.662122 (E_RNA) where: Base-Base interactions energy: -352.888 where: short stacking energy: -145.543 Base-Backbone interact. energy: -1.659 local terms energy: -173.114320 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -36.308 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: 320 Temperature: 1.300000 Total energy: -658.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776460 (E_RNA) where: Base-Base interactions energy: -338.054 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.937 local terms energy: -200.784797 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -39.616 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: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -611.678182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.678182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.678182 (E_RNA) where: Base-Base interactions energy: -329.201 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.201 local terms energy: -174.275796 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -29.817 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: 321 Temperature: 0.900000 Total energy: -929.957248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.957248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.557248 (E_RNA) where: Base-Base interactions energy: -562.915 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.651 local terms energy: -243.991372 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -59.855 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -918.277755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.277755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.877755 (E_RNA) where: Base-Base interactions energy: -538.831 where: short stacking energy: -227.829 Base-Backbone interact. energy: -1.518 local terms energy: -255.528053 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -66.875 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -844.460710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.460710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.060710 (E_RNA) where: Base-Base interactions energy: -495.596 where: short stacking energy: -224.582 Base-Backbone interact. energy: -0.722 local terms energy: -225.743039 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -61.620 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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -861.978435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.978435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.578435 (E_RNA) where: Base-Base interactions energy: -477.249 where: short stacking energy: -222.728 Base-Backbone interact. energy: -0.615 local terms energy: -261.714873 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -69.814 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: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -791.068608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.068608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.668608 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -196.306 Base-Backbone interact. energy: -0.602 local terms energy: -232.066252 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -56.800 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -696.748590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.748590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748590 (E_RNA) where: Base-Base interactions energy: -388.204 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.537 local terms energy: -191.007713 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -687.285803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.285803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485803 (E_RNA) where: Base-Base interactions energy: -367.477 where: short stacking energy: -160.567 Base-Backbone interact. energy: -1.220 local terms energy: -199.789385 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -655.869127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.869127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.269127 (E_RNA) where: Base-Base interactions energy: -359.470 where: short stacking energy: -152.734 Base-Backbone interact. energy: 1.691 local terms energy: -177.489908 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -36.519 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -657.437248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.437248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.237248 (E_RNA) where: Base-Base interactions energy: -354.716 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.637 local terms energy: -186.884184 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -41.481 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -586.161918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.761918 (E_RNA) where: Base-Base interactions energy: -305.973 where: short stacking energy: -109.756 Base-Backbone interact. energy: 4.131 local terms energy: -161.919883 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -20.421 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: 322 Temperature: 0.900000 Total energy: -930.091787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.091787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.491787 (E_RNA) where: Base-Base interactions energy: -558.944 where: short stacking energy: -237.616 Base-Backbone interact. energy: -0.746 local terms energy: -249.800833 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -70.222 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -918.216155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.216155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.616155 (E_RNA) where: Base-Base interactions energy: -536.713 where: short stacking energy: -224.685 Base-Backbone interact. energy: -1.165 local terms energy: -259.737404 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -71.291 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -899.310708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.310708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.510708 (E_RNA) where: Base-Base interactions energy: -520.542 where: short stacking energy: -242.788 Base-Backbone interact. energy: -0.302 local terms energy: -259.666769 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -833.048932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.048932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.848932 (E_RNA) where: Base-Base interactions energy: -472.220 where: short stacking energy: -211.731 Base-Backbone interact. energy: -0.888 local terms energy: -244.740760 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -791.809325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.809325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.209325 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -193.950 Base-Backbone interact. energy: -1.425 local terms energy: -227.622860 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -58.148 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -709.705536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.705536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305536 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -167.691 Base-Backbone interact. energy: 1.667 local terms energy: -186.301636 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -40.951 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -681.524419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.524419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524419 (E_RNA) where: Base-Base interactions energy: -362.447 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.663 local terms energy: -201.413974 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -34.903 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -682.340685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.340685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340685 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -183.447 Base-Backbone interact. energy: -2.235 local terms energy: -177.489230 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -46.419 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -632.265180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.265180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.865180 (E_RNA) where: Base-Base interactions energy: -340.062 where: short stacking energy: -131.069 Base-Backbone interact. energy: -0.971 local terms energy: -177.832698 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -32.821 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -571.777150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.177150 (E_RNA) where: Base-Base interactions energy: -297.758 where: short stacking energy: -135.929 Base-Backbone interact. energy: -1.442 local terms energy: -169.976860 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -939.973363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.973363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.573363 (E_RNA) where: Base-Base interactions energy: -554.270 where: short stacking energy: -243.971 Base-Backbone interact. energy: -1.457 local terms energy: -261.846179 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -70.008 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -893.878295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.878295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.478295 (E_RNA) where: Base-Base interactions energy: -539.373 where: short stacking energy: -210.580 Base-Backbone interact. energy: -0.427 local terms energy: -231.679021 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -61.300 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -909.441413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.441413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.841413 (E_RNA) where: Base-Base interactions energy: -524.119 where: short stacking energy: -217.141 Base-Backbone interact. energy: -1.990 local terms energy: -262.732707 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -824.086021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.086021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.686021 (E_RNA) where: Base-Base interactions energy: -491.406 where: short stacking energy: -206.826 Base-Backbone interact. energy: -0.429 local terms energy: -209.851215 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -54.296 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: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -777.812841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.812841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.412841 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -194.877 Base-Backbone interact. energy: -0.804 local terms energy: -223.421944 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -64.272 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -711.000099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.000099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600099 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -172.465 Base-Backbone interact. energy: -1.793 local terms energy: -212.472417 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -46.281 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -672.670564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.670564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670564 (E_RNA) where: Base-Base interactions energy: -357.370 where: short stacking energy: -154.021 Base-Backbone interact. energy: -1.687 local terms energy: -196.613040 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -33.027 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: 323 Temperature: 1.250000 Total energy: -658.684253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.684253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884253 (E_RNA) where: Base-Base interactions energy: -362.240 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.631 local terms energy: -186.013471 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -30.565 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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -692.581895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.581895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981895 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.543 local terms energy: -190.875409 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -57.744 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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -598.346616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.346616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.746616 (E_RNA) where: Base-Base interactions energy: -310.693 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.583 local terms energy: -175.469994 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -23.333 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: 324 Temperature: 0.900000 Total energy: -945.122229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.122229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.522229 (E_RNA) where: Base-Base interactions energy: -553.826 where: short stacking energy: -245.692 Base-Backbone interact. energy: -0.666 local terms energy: -270.030194 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -74.743 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -883.425593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.425593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.025593 (E_RNA) where: Base-Base interactions energy: -524.850 where: short stacking energy: -218.784 Base-Backbone interact. energy: -0.145 local terms energy: -236.030172 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -64.902 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -903.654729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.654729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.854729 (E_RNA) where: Base-Base interactions energy: -530.697 where: short stacking energy: -217.514 Base-Backbone interact. energy: -0.813 local terms energy: -253.345208 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -826.742418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.742418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.742418 (E_RNA) where: Base-Base interactions energy: -482.043 where: short stacking energy: -202.343 Base-Backbone interact. energy: -0.876 local terms energy: -226.822987 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -761.465604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.465604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.065604 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -179.411 Base-Backbone interact. energy: -0.751 local terms energy: -219.527786 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -49.010 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -716.601803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.601803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.201803 (E_RNA) where: Base-Base interactions energy: -393.656 where: short stacking energy: -175.251 Base-Backbone interact. energy: -1.120 local terms energy: -208.425826 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -660.433660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.433660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.033660 (E_RNA) where: Base-Base interactions energy: -349.712 where: short stacking energy: -132.162 Base-Backbone interact. energy: 1.195 local terms energy: -189.516800 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -34.578 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -657.875813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.875813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.075813 (E_RNA) where: Base-Base interactions energy: -341.986 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.798 local terms energy: -196.291761 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -662.913697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.913697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313697 (E_RNA) where: Base-Base interactions energy: -344.229 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.382 local terms energy: -197.703468 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.640 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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -589.456323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.856323 (E_RNA) where: Base-Base interactions energy: -318.634 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.266 local terms energy: -167.956618 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -943.554004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.554004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.154004 (E_RNA) where: Base-Base interactions energy: -554.222 where: short stacking energy: -248.155 Base-Backbone interact. energy: -1.019 local terms energy: -265.912794 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -77.355 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: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -913.495538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.495538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.695538 (E_RNA) where: Base-Base interactions energy: -540.818 where: short stacking energy: -232.798 Base-Backbone interact. energy: -1.631 local terms energy: -252.247024 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -72.924 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -857.127846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.127846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.727846 (E_RNA) where: Base-Base interactions energy: -503.801 where: short stacking energy: -217.934 Base-Backbone interact. energy: -1.174 local terms energy: -229.753068 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -61.621 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -814.329638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.329638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.929638 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -203.970 Base-Backbone interact. energy: -0.849 local terms energy: -250.649234 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -68.436 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: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -804.639943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.639943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.039943 (E_RNA) where: Base-Base interactions energy: -452.843 where: short stacking energy: -202.209 Base-Backbone interact. energy: -0.504 local terms energy: -230.692525 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -59.251 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -711.691160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.691160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.891160 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -173.612 Base-Backbone interact. energy: 2.243 local terms energy: -205.435128 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -663.946573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.946573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.546573 (E_RNA) where: Base-Base interactions energy: -357.661 where: short stacking energy: -139.049 Base-Backbone interact. energy: 1.851 local terms energy: -185.736597 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -30.482 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -682.295296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.295296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.495296 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -167.305 Base-Backbone interact. energy: 0.123 local terms energy: -190.546281 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -46.280 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -613.657253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.657253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.057253 (E_RNA) where: Base-Base interactions energy: -325.271 where: short stacking energy: -132.016 Base-Backbone interact. energy: -0.810 local terms energy: -175.976179 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -37.116 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -645.814253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.814253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.214253 (E_RNA) where: Base-Base interactions energy: -345.087 where: short stacking energy: -129.606 Base-Backbone interact. energy: -1.703 local terms energy: -187.423931 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -39.488 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: 326 Temperature: 0.900000 Total energy: -965.169777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.169777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.769777 (E_RNA) where: Base-Base interactions energy: -573.420 where: short stacking energy: -240.160 Base-Backbone interact. energy: -1.168 local terms energy: -268.182178 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -70.811 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -887.668640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.668640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.868640 (E_RNA) where: Base-Base interactions energy: -523.005 where: short stacking energy: -248.604 Base-Backbone interact. energy: 0.698 local terms energy: -246.561736 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -71.311 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -880.768815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.768815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.968815 (E_RNA) where: Base-Base interactions energy: -521.473 where: short stacking energy: -228.628 Base-Backbone interact. energy: -0.817 local terms energy: -239.678720 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -807.617228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.617228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.817228 (E_RNA) where: Base-Base interactions energy: -457.621 where: short stacking energy: -194.164 Base-Backbone interact. energy: -0.213 local terms energy: -230.982806 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -56.361 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -778.104474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.104474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.304474 (E_RNA) where: Base-Base interactions energy: -448.024 where: short stacking energy: -195.505 Base-Backbone interact. energy: -0.253 local terms energy: -211.027491 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -58.054 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -710.116531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.116531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116531 (E_RNA) where: Base-Base interactions energy: -382.324 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.852 local terms energy: -209.940014 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -728.575994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.575994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.975994 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -181.810 Base-Backbone interact. energy: 1.002 local terms energy: -193.257999 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -667.272580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.272580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.072580 (E_RNA) where: Base-Base interactions energy: -374.121 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.371 local terms energy: -177.580332 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -34.057 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -636.912676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.912676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.112676 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.153 local terms energy: -193.045427 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -25.865 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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -609.809185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.809185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.009185 (E_RNA) where: Base-Base interactions energy: -311.835 where: short stacking energy: -124.556 Base-Backbone interact. energy: 1.917 local terms energy: -181.091400 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -26.963 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -951.263821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.263821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.863821 (E_RNA) where: Base-Base interactions energy: -564.119 where: short stacking energy: -235.576 Base-Backbone interact. energy: -0.608 local terms energy: -264.136740 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -68.964 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -893.994157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.994157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.594157 (E_RNA) where: Base-Base interactions energy: -533.667 where: short stacking energy: -236.541 Base-Backbone interact. energy: -1.073 local terms energy: -236.853709 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -73.222 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -870.271780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.271780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.671780 (E_RNA) where: Base-Base interactions energy: -504.272 where: short stacking energy: -217.857 Base-Backbone interact. energy: -1.296 local terms energy: -244.103701 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -807.652277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.652277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.052277 (E_RNA) where: Base-Base interactions energy: -466.488 where: short stacking energy: -192.212 Base-Backbone interact. energy: -0.378 local terms energy: -220.186568 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -62.953 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -773.799151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.799151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.199151 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -183.783 Base-Backbone interact. energy: -0.117 local terms energy: -227.541183 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -49.130 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -763.991224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.991224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.391224 (E_RNA) where: Base-Base interactions energy: -444.206 where: short stacking energy: -189.531 Base-Backbone interact. energy: -1.459 local terms energy: -197.726513 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -57.144 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -736.309212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.309212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.909212 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -171.668 Base-Backbone interact. energy: 3.026 local terms energy: -210.854485 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -46.231 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -644.439582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.439582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.039582 (E_RNA) where: Base-Base interactions energy: -327.486 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.460 local terms energy: -194.094363 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -32.568 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -622.079351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.079351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.479351 (E_RNA) where: Base-Base interactions energy: -317.251 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.648 local terms energy: -183.579934 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -38.203 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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -598.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.714664 (E_RNA) where: Base-Base interactions energy: -328.263 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.770 local terms energy: -159.681611 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -26.797 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: 328 Temperature: 0.900000 Total energy: -942.857826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.857826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.057826 (E_RNA) where: Base-Base interactions energy: -573.538 where: short stacking energy: -244.806 Base-Backbone interact. energy: 1.347 local terms energy: -251.866563 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -68.846 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -899.826491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.826491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.226491 (E_RNA) where: Base-Base interactions energy: -504.668 where: short stacking energy: -228.602 Base-Backbone interact. energy: -2.483 local terms energy: -272.074956 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -73.178 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: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -844.692627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.692627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.092627 (E_RNA) where: Base-Base interactions energy: -492.920 where: short stacking energy: -216.018 Base-Backbone interact. energy: -1.467 local terms energy: -229.706351 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -821.071114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.071114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.071114 (E_RNA) where: Base-Base interactions energy: -464.139 where: short stacking energy: -202.390 Base-Backbone interact. energy: -0.129 local terms energy: -239.802736 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -798.747155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.747155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.347155 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -194.480 Base-Backbone interact. energy: 0.232 local terms energy: -240.579271 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -54.345 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -733.300545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.300545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.900545 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.213 local terms energy: -213.441343 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.898 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -727.927085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.927085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527085 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.898 local terms energy: -203.114910 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -36.446 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -698.551570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.551570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551570 (E_RNA) where: Base-Base interactions energy: -384.470 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.249 local terms energy: -196.832049 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -43.325 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -632.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.837968 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.524 local terms energy: -168.679125 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -26.985 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: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -625.074855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.074855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.274855 (E_RNA) where: Base-Base interactions energy: -342.511 where: short stacking energy: -133.298 Base-Backbone interact. energy: 0.332 local terms energy: -164.096029 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -31.250 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -968.791629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.791629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.391629 (E_RNA) where: Base-Base interactions energy: -583.315 where: short stacking energy: -254.636 Base-Backbone interact. energy: -1.179 local terms energy: -261.897822 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -71.632 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -909.302959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.302959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.902959 (E_RNA) where: Base-Base interactions energy: -530.715 where: short stacking energy: -235.231 Base-Backbone interact. energy: -1.035 local terms energy: -255.153542 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -76.409 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -876.695623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.695623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.295623 (E_RNA) where: Base-Base interactions energy: -517.210 where: short stacking energy: -231.787 Base-Backbone interact. energy: -1.780 local terms energy: -235.305914 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -67.864 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: 329 Temperature: 1.050000 Total energy: -793.941670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.941670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.141670 (E_RNA) where: Base-Base interactions energy: -447.791 where: short stacking energy: -191.276 Base-Backbone interact. energy: -0.093 local terms energy: -227.258302 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -65.730 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -787.444470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.444470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.044470 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -190.164 Base-Backbone interact. energy: -0.202 local terms energy: -226.899909 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -59.415 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -770.401325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.401325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.601325 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -192.781 Base-Backbone interact. energy: 0.773 local terms energy: -222.981802 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -704.139261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.139261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.739261 (E_RNA) where: Base-Base interactions energy: -371.025 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.772 local terms energy: -209.942020 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -46.994 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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -655.569508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.569508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369508 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -143.908 Base-Backbone interact. energy: 0.885 local terms energy: -175.235127 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -35.011 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -617.213370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.213370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.413370 (E_RNA) where: Base-Base interactions energy: -332.767 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.375 local terms energy: -165.272181 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -28.434 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: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -621.034571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.034571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.634571 (E_RNA) where: Base-Base interactions energy: -332.335 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.851 local terms energy: -174.448883 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -31.549 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: 330 Temperature: 0.900000 Total energy: -942.696908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.696908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.296908 (E_RNA) where: Base-Base interactions energy: -551.676 where: short stacking energy: -233.873 Base-Backbone interact. energy: -1.022 local terms energy: -267.598635 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -74.002 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -910.413649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.413649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.013649 (E_RNA) where: Base-Base interactions energy: -513.008 where: short stacking energy: -219.937 Base-Backbone interact. energy: -1.511 local terms energy: -273.494434 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -79.569 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -876.403074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.403074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.603074 (E_RNA) where: Base-Base interactions energy: -507.739 where: short stacking energy: -213.307 Base-Backbone interact. energy: -1.384 local terms energy: -248.480441 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -816.951557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.951557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.351557 (E_RNA) where: Base-Base interactions energy: -468.124 where: short stacking energy: -206.913 Base-Backbone interact. energy: -0.371 local terms energy: -227.855860 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -63.087 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: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -772.655458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.655458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.855458 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -210.054 Base-Backbone interact. energy: 0.086 local terms energy: -214.862938 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -65.331 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -772.279736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.279736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.479736 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -182.431 Base-Backbone interact. energy: 1.582 local terms energy: -221.602708 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -678.914122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.914122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.914122 (E_RNA) where: Base-Base interactions energy: -379.213 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.034 local terms energy: -182.667633 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -39.780 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -698.565816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.565816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.565816 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -163.226 Base-Backbone interact. energy: -1.029 local terms energy: -188.781415 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -43.020 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -605.338608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.538608 (E_RNA) where: Base-Base interactions energy: -314.595 where: short stacking energy: -124.807 Base-Backbone interact. energy: 3.785 local terms energy: -175.728196 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -24.599 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -632.883743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.883743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.283743 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.238 local terms energy: -162.460491 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -35.653 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: 331 Temperature: 0.900000 Total energy: -920.919788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.919788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.519788 (E_RNA) where: Base-Base interactions energy: -535.621 where: short stacking energy: -227.546 Base-Backbone interact. energy: -0.761 local terms energy: -262.137679 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -76.213 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -894.455630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.455630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.055630 (E_RNA) where: Base-Base interactions energy: -522.453 where: short stacking energy: -218.091 Base-Backbone interact. energy: -1.248 local terms energy: -248.355221 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -72.415 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -829.664816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.664816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.264816 (E_RNA) where: Base-Base interactions energy: -476.721 where: short stacking energy: -209.425 Base-Backbone interact. energy: -1.043 local terms energy: -229.500729 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -70.129 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: 331 Temperature: 1.050000 Total energy: -819.020980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.020980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.620980 (E_RNA) where: Base-Base interactions energy: -471.903 where: short stacking energy: -209.367 Base-Backbone interact. energy: -0.238 local terms energy: -224.480208 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -56.654 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: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -806.818495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.818495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.018495 (E_RNA) where: Base-Base interactions energy: -460.033 where: short stacking energy: -213.485 Base-Backbone interact. energy: -0.307 local terms energy: -227.678830 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -60.988 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -793.816870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.816870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.416870 (E_RNA) where: Base-Base interactions energy: -455.579 where: short stacking energy: -195.760 Base-Backbone interact. energy: -0.791 local terms energy: -215.046814 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -60.119 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -681.486867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.486867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.886867 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -150.314 Base-Backbone interact. energy: 1.953 local terms energy: -188.190206 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -671.354938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.354938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354938 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -158.058 Base-Backbone interact. energy: -1.374 local terms energy: -190.153697 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -44.450 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: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -558.782689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.782689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.382689 (E_RNA) where: Base-Base interactions energy: -292.479 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.403 local terms energy: -152.500731 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -20.709 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -626.283030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.283030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483030 (E_RNA) where: Base-Base interactions energy: -332.406 where: short stacking energy: -143.909 Base-Backbone interact. energy: -1.164 local terms energy: -173.913230 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -33.219 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -926.998441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.998441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.398441 (E_RNA) where: Base-Base interactions energy: -563.932 where: short stacking energy: -242.323 Base-Backbone interact. energy: -0.529 local terms energy: -241.936705 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -71.299 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: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -905.754570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.754570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.354570 (E_RNA) where: Base-Base interactions energy: -523.514 where: short stacking energy: -218.294 Base-Backbone interact. energy: 1.414 local terms energy: -261.254985 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -69.020 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -847.273380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.273380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.873380 (E_RNA) where: Base-Base interactions energy: -479.307 where: short stacking energy: -200.047 Base-Backbone interact. energy: -0.663 local terms energy: -244.902938 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -59.939 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -846.405861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.405861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.805861 (E_RNA) where: Base-Base interactions energy: -494.288 where: short stacking energy: -214.294 Base-Backbone interact. energy: -0.809 local terms energy: -230.708947 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -61.067 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -809.470349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.470349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.070349 (E_RNA) where: Base-Base interactions energy: -451.049 where: short stacking energy: -198.729 Base-Backbone interact. energy: 0.114 local terms energy: -236.135049 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -64.634 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -790.306635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.306635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.906635 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -197.421 Base-Backbone interact. energy: -0.858 local terms energy: -220.987065 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -56.096 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: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -691.007079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.007079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207079 (E_RNA) where: Base-Base interactions energy: -372.590 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.512 local terms energy: -199.105249 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -666.228752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.228752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.628752 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -148.443 Base-Backbone interact. energy: 4.022 local terms energy: -185.057629 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -45.346 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -612.313166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.313166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.313166 (E_RNA) where: Base-Base interactions energy: -320.986 where: short stacking energy: -138.981 Base-Backbone interact. energy: 2.866 local terms energy: -177.193433 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -28.248 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: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -570.242404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.842404 (E_RNA) where: Base-Base interactions energy: -292.069 where: short stacking energy: -122.305 Base-Backbone interact. energy: 4.053 local terms energy: -168.826541 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -26.809 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: 333 Temperature: 0.900000 Total energy: -945.075284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.075284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.675284 (E_RNA) where: Base-Base interactions energy: -560.152 where: short stacking energy: -237.664 Base-Backbone interact. energy: -0.716 local terms energy: -261.807316 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -70.034 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -902.592077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.592077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.992077 (E_RNA) where: Base-Base interactions energy: -525.850 where: short stacking energy: -204.851 Base-Backbone interact. energy: -0.754 local terms energy: -255.388637 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -59.812 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -64.130 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: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -847.377980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.377980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.977980 (E_RNA) where: Base-Base interactions energy: -482.922 where: short stacking energy: -220.017 Base-Backbone interact. energy: -0.154 local terms energy: -241.902229 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -64.180 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -871.115226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.115226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.515226 (E_RNA) where: Base-Base interactions energy: -519.759 where: short stacking energy: -217.591 Base-Backbone interact. energy: -1.092 local terms energy: -229.663878 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -64.288 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -760.849854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.849854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.249854 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -194.568 Base-Backbone interact. energy: -0.637 local terms energy: -226.962501 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -56.885 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -814.425228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.425228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.825228 (E_RNA) where: Base-Base interactions energy: -483.245 where: short stacking energy: -200.154 Base-Backbone interact. energy: -1.133 local terms energy: -209.447129 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -60.820 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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -675.910436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.910436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.510436 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.863 local terms energy: -196.444089 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -43.453 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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -671.925602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.925602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525602 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.637 local terms energy: -192.358311 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -33.755 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -681.191248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.191248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791248 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -167.875 Base-Backbone interact. energy: 2.264 local terms energy: -199.845626 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -44.381 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -587.685548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.685548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.485548 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -119.941 Base-Backbone interact. energy: -1.564 local terms energy: -174.117414 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -31.033 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: 334 Temperature: 0.900000 Total energy: -910.006095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.006095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.206095 (E_RNA) where: Base-Base interactions energy: -543.327 where: short stacking energy: -211.368 Base-Backbone interact. energy: -0.426 local terms energy: -247.453321 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -63.239 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -930.394183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.394183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.794183 (E_RNA) where: Base-Base interactions energy: -551.675 where: short stacking energy: -242.136 Base-Backbone interact. energy: -0.504 local terms energy: -257.615150 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -73.137 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -889.049588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.049588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.649588 (E_RNA) where: Base-Base interactions energy: -517.289 where: short stacking energy: -231.722 Base-Backbone interact. energy: -3.073 local terms energy: -246.287317 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -71.063 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: 334 Temperature: 1.050000 Total energy: -833.912845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.912845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.312845 (E_RNA) where: Base-Base interactions energy: -479.193 where: short stacking energy: -219.270 Base-Backbone interact. energy: -0.402 local terms energy: -233.717672 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -72.536 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: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -809.960170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.960170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.560170 (E_RNA) where: Base-Base interactions energy: -452.336 where: short stacking energy: -182.453 Base-Backbone interact. energy: -2.326 local terms energy: -232.898345 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -57.548 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -720.657066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.657066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057066 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -165.827 Base-Backbone interact. energy: 0.032 local terms energy: -210.311768 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -47.025 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -689.287367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.287367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.887367 (E_RNA) where: Base-Base interactions energy: -346.988 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.852 local terms energy: -219.047785 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -44.514 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -669.828654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.828654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.628654 (E_RNA) where: Base-Base interactions energy: -367.831 where: short stacking energy: -156.427 Base-Backbone interact. energy: -1.069 local terms energy: -185.729134 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -46.426 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: 334 Temperature: 1.300000 Total energy: -637.384351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.384351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.784351 (E_RNA) where: Base-Base interactions energy: -332.396 where: short stacking energy: -131.628 Base-Backbone interact. energy: -0.492 local terms energy: -183.897138 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -28.134 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: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -595.680721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.680721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.680721 (E_RNA) where: Base-Base interactions energy: -316.679 where: short stacking energy: -122.898 Base-Backbone interact. energy: 2.463 local terms energy: -164.464821 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -33.087 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -905.051429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.051429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.651429 (E_RNA) where: Base-Base interactions energy: -530.660 where: short stacking energy: -217.552 Base-Backbone interact. energy: -1.203 local terms energy: -250.788531 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -67.267 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -917.423705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.423705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.023705 (E_RNA) where: Base-Base interactions energy: -540.688 where: short stacking energy: -233.459 Base-Backbone interact. energy: -1.323 local terms energy: -253.013459 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -64.655 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -890.875696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.875696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.275696 (E_RNA) where: Base-Base interactions energy: -510.921 where: short stacking energy: -210.550 Base-Backbone interact. energy: -1.362 local terms energy: -257.992136 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -829.783404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.783404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.383404 (E_RNA) where: Base-Base interactions energy: -465.352 where: short stacking energy: -191.065 Base-Backbone interact. energy: -0.466 local terms energy: -241.565580 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -61.654 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: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -805.958091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.958091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.358091 (E_RNA) where: Base-Base interactions energy: -464.269 where: short stacking energy: -194.746 Base-Backbone interact. energy: 0.487 local terms energy: -221.575484 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -55.819 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: 335 Temperature: 1.150000 Total energy: -764.406729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.406729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.606729 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -189.677 Base-Backbone interact. energy: -0.057 local terms energy: -219.480429 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -703.218008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.218008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818008 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.728 local terms energy: -191.157141 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -41.830 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -659.435654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.435654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.835654 (E_RNA) where: Base-Base interactions energy: -358.132 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.022 local terms energy: -180.681143 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -32.893 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -629.374873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.374873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.574873 (E_RNA) where: Base-Base interactions energy: -332.138 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.521 local terms energy: -177.915692 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -40.787 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: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -604.550014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.550014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.150014 (E_RNA) where: Base-Base interactions energy: -316.765 where: short stacking energy: -126.388 Base-Backbone interact. energy: -1.351 local terms energy: -164.034325 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -22.496 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: 336 Temperature: 0.900000 Total energy: -937.225359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.225359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.625359 (E_RNA) where: Base-Base interactions energy: -556.541 where: short stacking energy: -233.310 Base-Backbone interact. energy: -0.406 local terms energy: -259.678012 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -68.004 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -910.349749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.349749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.549749 (E_RNA) where: Base-Base interactions energy: -534.192 where: short stacking energy: -216.961 Base-Backbone interact. energy: -0.895 local terms energy: -256.462919 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -70.858 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -881.972741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.972741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.572741 (E_RNA) where: Base-Base interactions energy: -492.899 where: short stacking energy: -214.969 Base-Backbone interact. energy: -1.037 local terms energy: -265.636933 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -74.922 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -879.732667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.732667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.132667 (E_RNA) where: Base-Base interactions energy: -505.330 where: short stacking energy: -218.962 Base-Backbone interact. energy: -0.511 local terms energy: -253.291956 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -65.073 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -778.696290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.696290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.096290 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -194.072 Base-Backbone interact. energy: -0.402 local terms energy: -228.789652 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -57.104 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -778.575020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.575020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.175020 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -189.686 Base-Backbone interact. energy: 1.102 local terms energy: -229.269181 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -53.187 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -697.684856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.684856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284856 (E_RNA) where: Base-Base interactions energy: -380.436 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.743 local terms energy: -194.105388 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -43.364 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -664.974098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.974098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.574098 (E_RNA) where: Base-Base interactions energy: -367.687 where: short stacking energy: -135.244 Base-Backbone interact. energy: -0.057 local terms energy: -174.830484 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -26.564 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -639.022999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.022999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422999 (E_RNA) where: Base-Base interactions energy: -339.936 where: short stacking energy: -145.861 Base-Backbone interact. energy: 3.881 local terms energy: -182.368189 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -35.783 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: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -605.011908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.011908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.011908 (E_RNA) where: Base-Base interactions energy: -325.882 where: short stacking energy: -129.565 Base-Backbone interact. energy: -1.325 local terms energy: -160.804872 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -25.969 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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -939.909077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.909077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.509077 (E_RNA) where: Base-Base interactions energy: -547.540 where: short stacking energy: -244.568 Base-Backbone interact. energy: -2.537 local terms energy: -267.431992 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -70.144 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -883.308502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.308502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.708502 (E_RNA) where: Base-Base interactions energy: -518.079 where: short stacking energy: -225.280 Base-Backbone interact. energy: -0.942 local terms energy: -243.687423 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -71.099 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -880.921896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.921896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.321896 (E_RNA) where: Base-Base interactions energy: -502.517 where: short stacking energy: -230.458 Base-Backbone interact. energy: -0.049 local terms energy: -257.755976 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -75.416 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -852.813381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.813381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.213381 (E_RNA) where: Base-Base interactions energy: -485.295 where: short stacking energy: -205.433 Base-Backbone interact. energy: -1.164 local terms energy: -245.754376 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -63.708 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -776.936920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.936920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.536920 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -196.440 Base-Backbone interact. energy: -0.446 local terms energy: -231.079395 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -55.790 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -775.196762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.196762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.396762 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -180.325 Base-Backbone interact. energy: 0.282 local terms energy: -234.469075 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -698.291939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.291939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291939 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.112 local terms energy: -198.278085 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -39.677 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: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -664.373782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.373782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.173782 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -150.791 Base-Backbone interact. energy: 0.365 local terms energy: -175.988670 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -42.926 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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -650.025936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.025936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.425936 (E_RNA) where: Base-Base interactions energy: -339.831 where: short stacking energy: -128.383 Base-Backbone interact. energy: -1.200 local terms energy: -188.394622 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -29.501 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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -589.925330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.725330 (E_RNA) where: Base-Base interactions energy: -306.105 where: short stacking energy: -121.961 Base-Backbone interact. energy: -1.420 local terms energy: -167.200056 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -27.696 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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -935.929719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.929719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.529719 (E_RNA) where: Base-Base interactions energy: -552.954 where: short stacking energy: -221.529 Base-Backbone interact. energy: -0.591 local terms energy: -259.984591 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -70.931 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -906.209117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.209117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.809117 (E_RNA) where: Base-Base interactions energy: -525.184 where: short stacking energy: -220.565 Base-Backbone interact. energy: -0.106 local terms energy: -258.519047 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -64.960 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -880.292050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.292050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.892050 (E_RNA) where: Base-Base interactions energy: -503.868 where: short stacking energy: -215.854 Base-Backbone interact. energy: -0.499 local terms energy: -253.524358 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -66.584 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: 338 Temperature: 1.050000 Total energy: -840.666483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.666483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.066483 (E_RNA) where: Base-Base interactions energy: -476.434 where: short stacking energy: -196.105 Base-Backbone interact. energy: -1.018 local terms energy: -242.614341 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -62.205 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -796.181003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.181003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.381003 (E_RNA) where: Base-Base interactions energy: -442.175 where: short stacking energy: -191.901 Base-Backbone interact. energy: 0.293 local terms energy: -235.498690 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -64.129 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -782.453731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.453731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.653731 (E_RNA) where: Base-Base interactions energy: -448.160 where: short stacking energy: -193.801 Base-Backbone interact. energy: -1.255 local terms energy: -214.239323 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -667.101966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.101966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.301966 (E_RNA) where: Base-Base interactions energy: -360.396 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.732 local terms energy: -187.174628 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -673.079086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.079086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.679086 (E_RNA) where: Base-Base interactions energy: -368.393 where: short stacking energy: -149.948 Base-Backbone interact. energy: 4.232 local terms energy: -186.517524 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -37.673 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: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -581.555586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.955586 (E_RNA) where: Base-Base interactions energy: -303.403 where: short stacking energy: -138.489 Base-Backbone interact. energy: 2.371 local terms energy: -177.924292 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -31.138 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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -637.320513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.320513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.920513 (E_RNA) where: Base-Base interactions energy: -330.133 where: short stacking energy: -139.360 Base-Backbone interact. energy: -1.170 local terms energy: -183.616926 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -30.623 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: 339 Temperature: 0.900000 Total energy: -942.791214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.791214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.191214 (E_RNA) where: Base-Base interactions energy: -565.008 where: short stacking energy: -241.546 Base-Backbone interact. energy: 0.928 local terms energy: -258.111027 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -67.494 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -906.213002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.213002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.813002 (E_RNA) where: Base-Base interactions energy: -528.289 where: short stacking energy: -213.472 Base-Backbone interact. energy: -0.525 local terms energy: -254.999203 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -69.704 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -883.456681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.456681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.256681 (E_RNA) where: Base-Base interactions energy: -518.647 where: short stacking energy: -220.514 Base-Backbone interact. energy: -1.305 local terms energy: -248.304982 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -73.181 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: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -835.105744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.105744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.705744 (E_RNA) where: Base-Base interactions energy: -479.193 where: short stacking energy: -209.731 Base-Backbone interact. energy: -1.145 local terms energy: -232.367437 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -59.754 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -797.556247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.556247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.156247 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -202.788 Base-Backbone interact. energy: 1.398 local terms energy: -242.356466 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -61.358 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -743.841272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.841272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.241272 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -184.368 Base-Backbone interact. energy: -0.434 local terms energy: -216.720921 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -52.399 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -670.364112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.364112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964112 (E_RNA) where: Base-Base interactions energy: -356.464 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.869 local terms energy: -190.631301 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -33.494 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -663.180285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.180285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.780285 (E_RNA) where: Base-Base interactions energy: -360.186 where: short stacking energy: -152.930 Base-Backbone interact. energy: -2.322 local terms energy: -178.272739 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -33.012 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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -600.002895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.002895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.602895 (E_RNA) where: Base-Base interactions energy: -298.865 where: short stacking energy: -123.450 Base-Backbone interact. energy: -0.857 local terms energy: -186.880560 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -28.695 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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -653.001577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.001577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.401577 (E_RNA) where: Base-Base interactions energy: -354.078 where: short stacking energy: -150.349 Base-Backbone interact. energy: -1.010 local terms energy: -177.313683 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -37.273 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: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -926.547410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.547410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.947410 (E_RNA) where: Base-Base interactions energy: -547.488 where: short stacking energy: -230.720 Base-Backbone interact. energy: -2.995 local terms energy: -255.464299 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -72.394 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -940.010022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.010022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.210022 (E_RNA) where: Base-Base interactions energy: -569.511 where: short stacking energy: -241.648 Base-Backbone interact. energy: -0.566 local terms energy: -251.133106 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -71.354 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -857.680189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.680189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.280189 (E_RNA) where: Base-Base interactions energy: -505.267 where: short stacking energy: -226.636 Base-Backbone interact. energy: -0.503 local terms energy: -229.509479 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -62.636 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: 340 Temperature: 1.050000 Total energy: -809.451293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.451293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.051293 (E_RNA) where: Base-Base interactions energy: -447.455 where: short stacking energy: -215.103 Base-Backbone interact. energy: -0.628 local terms energy: -238.968575 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -67.346 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -790.975077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.975077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.575077 (E_RNA) where: Base-Base interactions energy: -452.761 where: short stacking energy: -204.135 Base-Backbone interact. energy: -0.248 local terms energy: -215.566020 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -65.630 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: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -764.500914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.500914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.100914 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -184.594 Base-Backbone interact. energy: -0.150 local terms energy: -214.608261 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -46.082 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -691.661299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.661299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061299 (E_RNA) where: Base-Base interactions energy: -356.875 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.127 local terms energy: -214.058848 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -651.109986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.109986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.509986 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -151.395 Base-Backbone interact. energy: 5.839 local terms energy: -184.298609 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -34.241 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: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -648.474927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.474927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.874927 (E_RNA) where: Base-Base interactions energy: -339.835 where: short stacking energy: -142.077 Base-Backbone interact. energy: 0.370 local terms energy: -188.409832 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -36.210 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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -574.178570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.378570 (E_RNA) where: Base-Base interactions energy: -291.929 where: short stacking energy: -108.421 Base-Backbone interact. energy: 0.253 local terms energy: -172.703342 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -19.476 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -912.558726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.558726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.958726 (E_RNA) where: Base-Base interactions energy: -536.585 where: short stacking energy: -230.957 Base-Backbone interact. energy: -0.890 local terms energy: -254.484374 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -75.878 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -929.447145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.447145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.847145 (E_RNA) where: Base-Base interactions energy: -549.483 where: short stacking energy: -243.835 Base-Backbone interact. energy: -0.848 local terms energy: -258.515843 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -73.077 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -867.061612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.061612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.061612 (E_RNA) where: Base-Base interactions energy: -503.577 where: short stacking energy: -225.480 Base-Backbone interact. energy: -0.559 local terms energy: -245.925433 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -74.834 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -835.372979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.372979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.172979 (E_RNA) where: Base-Base interactions energy: -471.403 where: short stacking energy: -238.749 Base-Backbone interact. energy: -0.401 local terms energy: -248.368299 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -804.077403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.477403 (E_RNA) where: Base-Base interactions energy: -459.382 where: short stacking energy: -196.937 Base-Backbone interact. energy: -0.616 local terms energy: -223.479543 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -58.033 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: 341 Temperature: 1.150000 Total energy: -719.987536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.987536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387536 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -175.224 Base-Backbone interact. energy: 3.000 local terms energy: -203.828271 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -46.595 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -690.225191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.225191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625191 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.304 local terms energy: -184.695607 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -682.622290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.622290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422290 (E_RNA) where: Base-Base interactions energy: -380.658 where: short stacking energy: -167.523 Base-Backbone interact. energy: 1.443 local terms energy: -188.207359 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -47.511 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: 341 Temperature: 1.300000 Total energy: -643.856646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.856646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.056646 (E_RNA) where: Base-Base interactions energy: -339.277 where: short stacking energy: -138.138 Base-Backbone interact. energy: 1.849 local terms energy: -187.628445 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -25.050 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -586.521861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.321861 (E_RNA) where: Base-Base interactions energy: -325.732 where: short stacking energy: -123.827 Base-Backbone interact. energy: 0.143 local terms energy: -154.733334 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -28.769 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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -939.604065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.604065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.804065 (E_RNA) where: Base-Base interactions energy: -559.937 where: short stacking energy: -236.479 Base-Backbone interact. energy: -0.048 local terms energy: -260.818558 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -73.924 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -909.002272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.002272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.602272 (E_RNA) where: Base-Base interactions energy: -518.572 where: short stacking energy: -222.040 Base-Backbone interact. energy: -0.659 local terms energy: -267.371799 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -74.739 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -888.879840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.879840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.279840 (E_RNA) where: Base-Base interactions energy: -513.407 where: short stacking energy: -231.046 Base-Backbone interact. energy: 0.510 local terms energy: -255.383282 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -72.884 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -838.989765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.989765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.389765 (E_RNA) where: Base-Base interactions energy: -477.964 where: short stacking energy: -225.438 Base-Backbone interact. energy: -0.413 local terms energy: -240.013003 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -70.970 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -794.327443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.327443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.927443 (E_RNA) where: Base-Base interactions energy: -455.892 where: short stacking energy: -177.285 Base-Backbone interact. energy: -0.518 local terms energy: -215.517079 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -50.915 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -730.244629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.244629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.444629 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -178.452 Base-Backbone interact. energy: -0.166 local terms energy: -211.077274 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -685.430760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.430760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030760 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.687 local terms energy: -199.229487 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -43.064 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -660.083306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.083306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.283306 (E_RNA) where: Base-Base interactions energy: -352.132 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.484 local terms energy: -188.667502 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -35.350 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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -605.454702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.854702 (E_RNA) where: Base-Base interactions energy: -327.520 where: short stacking energy: -121.076 Base-Backbone interact. energy: 1.336 local terms energy: -158.670541 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -18.058 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: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -628.335383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.335383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.135383 (E_RNA) where: Base-Base interactions energy: -321.539 where: short stacking energy: -129.729 Base-Backbone interact. energy: 0.448 local terms energy: -192.044561 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -25.962 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -948.055226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.055226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.455226 (E_RNA) where: Base-Base interactions energy: -567.026 where: short stacking energy: -241.862 Base-Backbone interact. energy: -0.580 local terms energy: -259.849583 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -71.784 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -901.320153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.320153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.720153 (E_RNA) where: Base-Base interactions energy: -532.034 where: short stacking energy: -233.508 Base-Backbone interact. energy: -0.657 local terms energy: -248.029335 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -72.138 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -876.331320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.331320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.731320 (E_RNA) where: Base-Base interactions energy: -508.192 where: short stacking energy: -219.457 Base-Backbone interact. energy: -0.354 local terms energy: -247.185108 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -825.853902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.853902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.253902 (E_RNA) where: Base-Base interactions energy: -468.624 where: short stacking energy: -199.260 Base-Backbone interact. energy: -0.610 local terms energy: -236.020604 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -60.041 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -783.410625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.410625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.610625 (E_RNA) where: Base-Base interactions energy: -451.418 where: short stacking energy: -180.539 Base-Backbone interact. energy: -0.176 local terms energy: -213.016933 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -53.333 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -735.543695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.543695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.743695 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -190.668 Base-Backbone interact. energy: -0.385 local terms energy: -203.737794 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -667.824451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.824451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024451 (E_RNA) where: Base-Base interactions energy: -364.197 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.720 local terms energy: -184.107763 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -643.563289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.563289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163289 (E_RNA) where: Base-Base interactions energy: -353.507 where: short stacking energy: -149.638 Base-Backbone interact. energy: 0.002 local terms energy: -185.657895 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -38.351 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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -659.413368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.413368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.613368 (E_RNA) where: Base-Base interactions energy: -342.221 where: short stacking energy: -140.117 Base-Backbone interact. energy: -2.405 local terms energy: -195.986842 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -41.019 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: 343 Temperature: 1.350000 Total energy: -606.138525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.338525 (E_RNA) where: Base-Base interactions energy: -309.841 where: short stacking energy: -126.536 Base-Backbone interact. energy: -1.875 local terms energy: -175.623050 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -20.790 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: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -909.406565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.406565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.006565 (E_RNA) where: Base-Base interactions energy: -534.749 where: short stacking energy: -230.618 Base-Backbone interact. energy: -2.552 local terms energy: -249.705283 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -65.036 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -932.640257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.640257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.040257 (E_RNA) where: Base-Base interactions energy: -549.619 where: short stacking energy: -238.286 Base-Backbone interact. energy: -0.949 local terms energy: -261.472285 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -73.540 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: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -862.253595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.253595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.853595 (E_RNA) where: Base-Base interactions energy: -504.830 where: short stacking energy: -194.216 Base-Backbone interact. energy: -0.359 local terms energy: -234.663913 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -59.672 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: 344 Temperature: 1.050000 Total energy: -840.173236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.173236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.773236 (E_RNA) where: Base-Base interactions energy: -493.702 where: short stacking energy: -223.002 Base-Backbone interact. energy: -1.254 local terms energy: -222.817766 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -68.245 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -808.057065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.057065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.457065 (E_RNA) where: Base-Base interactions energy: -461.501 where: short stacking energy: -189.131 Base-Backbone interact. energy: -0.094 local terms energy: -225.862202 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -64.817 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: 344 Temperature: 1.150000 Total energy: -724.413940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.413940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813940 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.946 local terms energy: -209.693647 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -50.900 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -703.409321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.409321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609321 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -161.943 Base-Backbone interact. energy: -1.113 local terms energy: -203.325373 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -631.646972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.646972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.846972 (E_RNA) where: Base-Base interactions energy: -327.772 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.914 local terms energy: -184.161728 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -30.731 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -639.794666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.794666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794666 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -144.541 Base-Backbone interact. energy: 0.114 local terms energy: -172.520454 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -38.688 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -629.710026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.710026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.310026 (E_RNA) where: Base-Base interactions energy: -342.381 where: short stacking energy: -146.127 Base-Backbone interact. energy: 4.379 local terms energy: -169.308472 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -25.963 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -925.732752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.732752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.332752 (E_RNA) where: Base-Base interactions energy: -547.051 where: short stacking energy: -239.953 Base-Backbone interact. energy: 0.339 local terms energy: -256.620856 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -71.291 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: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -951.777079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.777079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.977079 (E_RNA) where: Base-Base interactions energy: -566.476 where: short stacking energy: -241.425 Base-Backbone interact. energy: -0.563 local terms energy: -265.938291 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -71.240 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -876.807333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.807333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.207333 (E_RNA) where: Base-Base interactions energy: -513.673 where: short stacking energy: -219.849 Base-Backbone interact. energy: -1.362 local terms energy: -241.172029 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -815.316300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.316300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.316300 (E_RNA) where: Base-Base interactions energy: -462.729 where: short stacking energy: -198.299 Base-Backbone interact. energy: -0.239 local terms energy: -235.348863 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -801.945286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.945286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.345286 (E_RNA) where: Base-Base interactions energy: -449.794 where: short stacking energy: -189.482 Base-Backbone interact. energy: -0.257 local terms energy: -231.294423 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -62.625 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: 345 Temperature: 1.150000 Total energy: -747.432226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.432226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.632226 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -196.675 Base-Backbone interact. energy: -1.405 local terms energy: -221.619732 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -701.617232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.617232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217232 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -161.603 Base-Backbone interact. energy: 2.692 local terms energy: -217.798088 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -46.557 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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -662.667089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.667089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.067089 (E_RNA) where: Base-Base interactions energy: -356.070 where: short stacking energy: -139.358 Base-Backbone interact. energy: -2.339 local terms energy: -183.657554 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -24.377 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -613.776958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.776958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.376958 (E_RNA) where: Base-Base interactions energy: -335.839 where: short stacking energy: -133.958 Base-Backbone interact. energy: -1.190 local terms energy: -163.348275 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -25.645 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -624.912193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.912193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.912193 (E_RNA) where: Base-Base interactions energy: -328.380 where: short stacking energy: -134.426 Base-Backbone interact. energy: -1.064 local terms energy: -178.467836 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -30.125 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -916.697962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.697962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.297962 (E_RNA) where: Base-Base interactions energy: -541.740 where: short stacking energy: -236.420 Base-Backbone interact. energy: 1.158 local terms energy: -253.715734 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -69.832 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: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -920.818581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.818581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.218581 (E_RNA) where: Base-Base interactions energy: -548.312 where: short stacking energy: -239.664 Base-Backbone interact. energy: -1.418 local terms energy: -250.488082 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -70.395 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -878.052342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.052342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.852342 (E_RNA) where: Base-Base interactions energy: -520.339 where: short stacking energy: -223.337 Base-Backbone interact. energy: -1.039 local terms energy: -241.474399 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -65.378 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -836.639155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.639155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.639155 (E_RNA) where: Base-Base interactions energy: -489.131 where: short stacking energy: -196.720 Base-Backbone interact. energy: 0.523 local terms energy: -231.031157 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -791.001609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.001609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.401609 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -188.079 Base-Backbone interact. energy: -0.863 local terms energy: -235.216940 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -55.390 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: 346 Temperature: 1.150000 Total energy: -721.799299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.799299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.799299 (E_RNA) where: Base-Base interactions energy: -406.722 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.308 local terms energy: -197.769273 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -688.890347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.890347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.890347 (E_RNA) where: Base-Base interactions energy: -374.990 where: short stacking energy: -175.658 Base-Backbone interact. energy: 0.475 local terms energy: -197.375283 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -43.530 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: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -648.203364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.203364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.803364 (E_RNA) where: Base-Base interactions energy: -341.916 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.873 local terms energy: -183.013857 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -27.684 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: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -645.166028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.166028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.966028 (E_RNA) where: Base-Base interactions energy: -343.206 where: short stacking energy: -136.504 Base-Backbone interact. energy: -0.225 local terms energy: -186.534604 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -26.529 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -631.342253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.342253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.942253 (E_RNA) where: Base-Base interactions energy: -331.196 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.863 local terms energy: -176.883333 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -34.594 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -945.994450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.994450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.594450 (E_RNA) where: Base-Base interactions energy: -563.039 where: short stacking energy: -260.783 Base-Backbone interact. energy: -0.040 local terms energy: -260.516215 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -78.512 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -934.808765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.808765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.208765 (E_RNA) where: Base-Base interactions energy: -561.809 where: short stacking energy: -233.028 Base-Backbone interact. energy: -1.181 local terms energy: -251.219335 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -66.239 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -876.681852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.681852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.281852 (E_RNA) where: Base-Base interactions energy: -512.749 where: short stacking energy: -208.488 Base-Backbone interact. energy: 0.600 local terms energy: -242.132659 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -60.307 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -829.446151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.446151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.646151 (E_RNA) where: Base-Base interactions energy: -470.331 where: short stacking energy: -206.953 Base-Backbone interact. energy: -0.447 local terms energy: -239.868887 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -63.180 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -794.194703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.194703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.794703 (E_RNA) where: Base-Base interactions energy: -463.034 where: short stacking energy: -192.654 Base-Backbone interact. energy: -0.392 local terms energy: -208.368719 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -56.921 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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -732.171253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.171253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.571253 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.034 local terms energy: -207.342652 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -56.889 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -692.345876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.345876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945876 (E_RNA) where: Base-Base interactions energy: -367.671 where: short stacking energy: -164.162 Base-Backbone interact. energy: -3.281 local terms energy: -198.993911 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -51.636 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -670.714778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.714778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.314778 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -152.916 Base-Backbone interact. energy: 0.502 local terms energy: -183.668159 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -25.543 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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -661.362304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.362304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762304 (E_RNA) where: Base-Base interactions energy: -350.945 where: short stacking energy: -143.343 Base-Backbone interact. energy: -1.258 local terms energy: -188.559623 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -25.554 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -639.588350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.588350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.988350 (E_RNA) where: Base-Base interactions energy: -353.296 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.043 local terms energy: -165.649595 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -38.374 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -956.624441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.624441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.224441 (E_RNA) where: Base-Base interactions energy: -567.831 where: short stacking energy: -230.772 Base-Backbone interact. energy: -1.194 local terms energy: -265.200028 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -71.559 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -909.853896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.853896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.453896 (E_RNA) where: Base-Base interactions energy: -521.597 where: short stacking energy: -242.920 Base-Backbone interact. energy: -0.550 local terms energy: -265.307466 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -78.980 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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -858.631419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.631419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.031419 (E_RNA) where: Base-Base interactions energy: -502.704 where: short stacking energy: -221.289 Base-Backbone interact. energy: 0.554 local terms energy: -235.881601 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -849.241044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.241044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.641044 (E_RNA) where: Base-Base interactions energy: -512.412 where: short stacking energy: -195.323 Base-Backbone interact. energy: -0.957 local terms energy: -215.271437 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -62.610 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: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -772.043468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.043468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.443468 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -188.839 Base-Backbone interact. energy: -1.309 local terms energy: -222.697321 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -56.482 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -772.365789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.365789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.965789 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -196.233 Base-Backbone interact. energy: -0.273 local terms energy: -217.428078 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -61.646 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -704.500842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.500842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.900842 (E_RNA) where: Base-Base interactions energy: -384.441 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.866 local terms energy: -198.593532 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -689.769402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.769402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.169402 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.605 local terms energy: -207.908775 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -41.967 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: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -648.601469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.601469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.001469 (E_RNA) where: Base-Base interactions energy: -340.798 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.342 local terms energy: -186.861392 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -34.267 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -597.406775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.406775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.806775 (E_RNA) where: Base-Base interactions energy: -305.383 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.739 local terms energy: -170.684653 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -28.770 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -944.156140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.156140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.556140 (E_RNA) where: Base-Base interactions energy: -552.154 where: short stacking energy: -228.167 Base-Backbone interact. energy: -1.176 local terms energy: -270.225498 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -74.029 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: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -925.598273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.598273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.798273 (E_RNA) where: Base-Base interactions energy: -554.571 where: short stacking energy: -230.437 Base-Backbone interact. energy: -0.346 local terms energy: -251.880686 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -70.852 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -885.822075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.822075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.222075 (E_RNA) where: Base-Base interactions energy: -513.215 where: short stacking energy: -221.982 Base-Backbone interact. energy: 0.246 local terms energy: -252.253548 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -69.601 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -840.202788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.202788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.602788 (E_RNA) where: Base-Base interactions energy: -493.426 where: short stacking energy: -200.832 Base-Backbone interact. energy: -0.802 local terms energy: -225.375119 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -55.448 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -758.498645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.498645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.098645 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -173.143 Base-Backbone interact. energy: -0.243 local terms energy: -235.133885 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -55.967 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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -740.007367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.007367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.607367 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.331 local terms energy: -223.541943 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -51.869 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -712.010829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.010829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.410829 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -170.270 Base-Backbone interact. energy: -1.162 local terms energy: -213.324303 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -50.887 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -697.686784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.686784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286784 (E_RNA) where: Base-Base interactions energy: -369.633 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.628 local terms energy: -205.025692 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -39.202 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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -624.014852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.014852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.414852 (E_RNA) where: Base-Base interactions energy: -332.449 where: short stacking energy: -119.891 Base-Backbone interact. energy: -1.035 local terms energy: -169.930626 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -26.308 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -621.662941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.662941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.262941 (E_RNA) where: Base-Base interactions energy: -322.541 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.290 local terms energy: -185.432294 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -30.113 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: 350 Temperature: 0.900000 Total energy: -947.002164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.002164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.202164 (E_RNA) where: Base-Base interactions energy: -570.401 where: short stacking energy: -242.865 Base-Backbone interact. energy: -0.728 local terms energy: -257.073912 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -73.359 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -921.753989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.753989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.353989 (E_RNA) where: Base-Base interactions energy: -536.339 where: short stacking energy: -233.949 Base-Backbone interact. energy: 0.774 local terms energy: -263.789255 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -74.145 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -904.228483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.228483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.828483 (E_RNA) where: Base-Base interactions energy: -529.765 where: short stacking energy: -215.980 Base-Backbone interact. energy: -0.502 local terms energy: -251.560553 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -64.658 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -852.192883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.192883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.392883 (E_RNA) where: Base-Base interactions energy: -484.791 where: short stacking energy: -211.456 Base-Backbone interact. energy: -0.697 local terms energy: -247.904334 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -64.312 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: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -781.989389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.989389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.589389 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -198.503 Base-Backbone interact. energy: 0.873 local terms energy: -226.042464 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -59.047 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -733.256390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.256390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.656390 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -170.797 Base-Backbone interact. energy: 1.837 local terms energy: -198.764973 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -44.036 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -737.991749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.991749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.391749 (E_RNA) where: Base-Base interactions energy: -395.992 where: short stacking energy: -179.625 Base-Backbone interact. energy: -0.405 local terms energy: -220.995342 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -59.839 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -677.712393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.712393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.912393 (E_RNA) where: Base-Base interactions energy: -356.717 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.345 local terms energy: -201.850570 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -36.177 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -639.001969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.001969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.401969 (E_RNA) where: Base-Base interactions energy: -335.287 where: short stacking energy: -141.610 Base-Backbone interact. energy: 0.008 local terms energy: -183.122140 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -32.451 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -608.026092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.026092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.226092 (E_RNA) where: Base-Base interactions energy: -305.676 where: short stacking energy: -109.902 Base-Backbone interact. energy: -1.453 local terms energy: -182.097966 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -30.057 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -937.805003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.805003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.405003 (E_RNA) where: Base-Base interactions energy: -558.918 where: short stacking energy: -237.097 Base-Backbone interact. energy: -1.327 local terms energy: -255.160501 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -75.172 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -913.211956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.211956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.811956 (E_RNA) where: Base-Base interactions energy: -532.642 where: short stacking energy: -232.566 Base-Backbone interact. energy: -0.131 local terms energy: -258.039040 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -71.415 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -898.325546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.325546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.725546 (E_RNA) where: Base-Base interactions energy: -531.558 where: short stacking energy: -227.778 Base-Backbone interact. energy: -0.007 local terms energy: -246.160426 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -69.320 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -837.426692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.426692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.026692 (E_RNA) where: Base-Base interactions energy: -475.374 where: short stacking energy: -197.764 Base-Backbone interact. energy: -0.221 local terms energy: -239.431619 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -61.870 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: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -763.392673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.392673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.992673 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -205.275 Base-Backbone interact. energy: -0.861 local terms energy: -211.261438 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -55.677 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -753.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.475289 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -172.465 Base-Backbone interact. energy: 0.455 local terms energy: -220.758122 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -49.829 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -745.741779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.741779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.141779 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -185.112 Base-Backbone interact. energy: -0.765 local terms energy: -221.670666 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -667.322931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.322931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.722931 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -153.071 Base-Backbone interact. energy: 1.967 local terms energy: -180.887841 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -42.024 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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -618.448919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.448919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648919 (E_RNA) where: Base-Base interactions energy: -335.196 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.197 local terms energy: -173.255969 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -31.843 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -608.488543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.688543 (E_RNA) where: Base-Base interactions energy: -336.045 where: short stacking energy: -137.521 Base-Backbone interact. energy: 1.733 local terms energy: -155.376303 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -34.210 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -951.257218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.257218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.657218 (E_RNA) where: Base-Base interactions energy: -587.280 where: short stacking energy: -239.973 Base-Backbone interact. energy: -0.591 local terms energy: -242.786204 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -61.957 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: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -907.636080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.636080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.236080 (E_RNA) where: Base-Base interactions energy: -547.813 where: short stacking energy: -239.890 Base-Backbone interact. energy: 2.855 local terms energy: -240.277434 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -65.933 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -898.861850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.861850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.461850 (E_RNA) where: Base-Base interactions energy: -510.962 where: short stacking energy: -235.729 Base-Backbone interact. energy: 2.277 local terms energy: -267.776550 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -70.809 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -829.973865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.973865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.573865 (E_RNA) where: Base-Base interactions energy: -460.384 where: short stacking energy: -208.666 Base-Backbone interact. energy: -0.579 local terms energy: -246.611072 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -64.001 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -768.393312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.393312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.793312 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -185.663 Base-Backbone interact. energy: -0.653 local terms energy: -227.656833 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -65.028 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -761.115524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.115524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.315524 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -180.871 Base-Backbone interact. energy: -0.310 local terms energy: -217.399765 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -697.130672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.130672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330672 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -154.184 Base-Backbone interact. energy: 1.411 local terms energy: -209.988769 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -673.133893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.133893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.733893 (E_RNA) where: Base-Base interactions energy: -350.481 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.576 local terms energy: -199.676689 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -39.033 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: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -638.899628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.899628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.299628 (E_RNA) where: Base-Base interactions energy: -332.595 where: short stacking energy: -146.392 Base-Backbone interact. energy: -1.478 local terms energy: -184.226249 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -30.882 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: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -611.110363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.310363 (E_RNA) where: Base-Base interactions energy: -333.968 where: short stacking energy: -128.733 Base-Backbone interact. energy: -1.405 local terms energy: -156.937375 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -20.167 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -959.046675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.046675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.646675 (E_RNA) where: Base-Base interactions energy: -578.361 where: short stacking energy: -247.016 Base-Backbone interact. energy: 0.449 local terms energy: -258.735107 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -67.394 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -911.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.092965 (E_RNA) where: Base-Base interactions energy: -532.260 where: short stacking energy: -239.411 Base-Backbone interact. energy: -1.576 local terms energy: -255.257359 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -76.418 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -893.943097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.943097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.143097 (E_RNA) where: Base-Base interactions energy: -541.576 where: short stacking energy: -236.979 Base-Backbone interact. energy: 2.037 local terms energy: -235.604537 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -847.500579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.500579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.700579 (E_RNA) where: Base-Base interactions energy: -490.824 where: short stacking energy: -218.755 Base-Backbone interact. energy: -2.783 local terms energy: -235.093264 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -60.917 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -741.697999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.697999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.297999 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -174.944 Base-Backbone interact. energy: -0.412 local terms energy: -216.808290 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -52.982 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: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -758.783581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.783581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.983581 (E_RNA) where: Base-Base interactions energy: -410.372 where: short stacking energy: -169.388 Base-Backbone interact. energy: -1.380 local terms energy: -228.231855 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -731.425686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.425686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825686 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -180.802 Base-Backbone interact. energy: 1.692 local terms energy: -204.028985 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -678.550219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.550219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950219 (E_RNA) where: Base-Base interactions energy: -367.451 where: short stacking energy: -163.562 Base-Backbone interact. energy: 2.940 local terms energy: -193.438955 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -38.798 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -648.133036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.133036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.933036 (E_RNA) where: Base-Base interactions energy: -353.554 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.224 local terms energy: -179.155204 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -34.287 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: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -635.291491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.291491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.891491 (E_RNA) where: Base-Base interactions energy: -349.064 where: short stacking energy: -141.916 Base-Backbone interact. energy: 0.236 local terms energy: -173.063522 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -34.024 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: 354 Temperature: 0.900000 Total energy: -949.030991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.030991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.630991 (E_RNA) where: Base-Base interactions energy: -565.233 where: short stacking energy: -240.804 Base-Backbone interact. energy: -0.826 local terms energy: -260.571719 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -70.776 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -915.761020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.761020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.961020 (E_RNA) where: Base-Base interactions energy: -543.375 where: short stacking energy: -239.781 Base-Backbone interact. energy: 0.103 local terms energy: -253.689152 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -72.882 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -892.317156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.317156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.917156 (E_RNA) where: Base-Base interactions energy: -514.036 where: short stacking energy: -208.177 Base-Backbone interact. energy: -1.070 local terms energy: -254.810855 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -63.979 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -837.863204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.863204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.463204 (E_RNA) where: Base-Base interactions energy: -484.913 where: short stacking energy: -220.186 Base-Backbone interact. energy: 2.585 local terms energy: -233.134919 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -65.183 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -757.728950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.728950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.128951 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.721 local terms energy: -221.113357 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -50.708 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: 354 Temperature: 1.150000 Total energy: -732.481521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.481521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.481521 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -185.080 Base-Backbone interact. energy: -0.368 local terms energy: -210.714555 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -710.986210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.986210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.186210 (E_RNA) where: Base-Base interactions energy: -391.520 where: short stacking energy: -174.281 Base-Backbone interact. energy: 1.258 local terms energy: -201.923643 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -662.626006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.626006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.026006 (E_RNA) where: Base-Base interactions energy: -388.299 where: short stacking energy: -159.504 Base-Backbone interact. energy: 2.039 local terms energy: -155.766550 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -36.425 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -670.924561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.924561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.124561 (E_RNA) where: Base-Base interactions energy: -352.795 where: short stacking energy: -157.527 Base-Backbone interact. energy: -2.078 local terms energy: -197.251786 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -45.095 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -626.416566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.416566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.616566 (E_RNA) where: Base-Base interactions energy: -334.291 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.865 local terms energy: -172.460179 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -40.007 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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -940.083387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.083387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.683387 (E_RNA) where: Base-Base interactions energy: -567.972 where: short stacking energy: -244.855 Base-Backbone interact. energy: -0.808 local terms energy: -248.903124 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -64.758 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -894.458844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.458844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.858844 (E_RNA) where: Base-Base interactions energy: -538.513 where: short stacking energy: -232.489 Base-Backbone interact. energy: -0.671 local terms energy: -234.674939 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -69.638 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -893.979268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.979268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.379268 (E_RNA) where: Base-Base interactions energy: -530.003 where: short stacking energy: -223.482 Base-Backbone interact. energy: -0.777 local terms energy: -242.599711 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -815.079062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.079062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.679062 (E_RNA) where: Base-Base interactions energy: -474.501 where: short stacking energy: -199.051 Base-Backbone interact. energy: -0.793 local terms energy: -217.385242 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -58.245 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -759.089754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.089754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.689754 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -191.247 Base-Backbone interact. energy: -1.446 local terms energy: -216.580088 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -50.753 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -739.519720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.519720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.719720 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -198.516 Base-Backbone interact. energy: -1.143 local terms energy: -201.576534 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -717.247495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.247495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.647495 (E_RNA) where: Base-Base interactions energy: -401.750 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.574 local terms energy: -194.323748 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -685.720670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.720670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.920670 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -168.164 Base-Backbone interact. energy: 0.017 local terms energy: -207.909561 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -44.109 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -653.468983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.468983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.868983 (E_RNA) where: Base-Base interactions energy: -337.752 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.954 local terms energy: -194.163199 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -40.008 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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -620.233476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.233476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.233476 (E_RNA) where: Base-Base interactions energy: -322.382 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.566 local terms energy: -180.285134 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -34.222 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -948.618847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.618847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.818847 (E_RNA) where: Base-Base interactions energy: -567.828 where: short stacking energy: -241.105 Base-Backbone interact. energy: -0.803 local terms energy: -261.187248 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -75.812 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -922.226288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.226288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.626288 (E_RNA) where: Base-Base interactions energy: -538.130 where: short stacking energy: -224.585 Base-Backbone interact. energy: -0.004 local terms energy: -263.491722 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -71.504 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -896.309654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.309654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.709654 (E_RNA) where: Base-Base interactions energy: -523.992 where: short stacking energy: -229.534 Base-Backbone interact. energy: -1.545 local terms energy: -250.172493 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -851.645186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.645186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.045186 (E_RNA) where: Base-Base interactions energy: -493.496 where: short stacking energy: -204.897 Base-Backbone interact. energy: -0.560 local terms energy: -236.989342 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -65.112 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -777.080461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.080461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.680461 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -201.308 Base-Backbone interact. energy: -1.081 local terms energy: -217.789323 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -60.627 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -731.080945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.080945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.680945 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -179.589 Base-Backbone interact. energy: -0.483 local terms energy: -211.430219 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -54.571 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: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -743.738638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.738638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.138638 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -186.243 Base-Backbone interact. energy: -1.344 local terms energy: -216.953687 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -704.549919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.549919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749919 (E_RNA) where: Base-Base interactions energy: -365.858 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.840 local terms energy: -219.051272 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -43.743 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -643.363940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.363940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.563940 (E_RNA) where: Base-Base interactions energy: -332.850 where: short stacking energy: -131.794 Base-Backbone interact. energy: -1.081 local terms energy: -190.633035 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -33.935 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -621.452175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.452175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.252175 (E_RNA) where: Base-Base interactions energy: -334.587 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.095 local terms energy: -171.570861 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -25.063 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -933.273311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.273311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.673311 (E_RNA) where: Base-Base interactions energy: -553.821 where: short stacking energy: -229.145 Base-Backbone interact. energy: -1.297 local terms energy: -257.554924 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -73.343 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -930.054830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.054830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.654830 (E_RNA) where: Base-Base interactions energy: -547.619 where: short stacking energy: -235.672 Base-Backbone interact. energy: -1.069 local terms energy: -258.965862 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -67.975 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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -904.540937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.540937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.140937 (E_RNA) where: Base-Base interactions energy: -532.037 where: short stacking energy: -230.501 Base-Backbone interact. energy: 0.395 local terms energy: -250.498653 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -70.421 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -896.348706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.348706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.948706 (E_RNA) where: Base-Base interactions energy: -519.048 where: short stacking energy: -215.607 Base-Backbone interact. energy: -0.076 local terms energy: -254.824962 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -70.617 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: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -799.789785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.789785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.189785 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -209.773 Base-Backbone interact. energy: -0.680 local terms energy: -243.410039 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -57.492 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: 357 Temperature: 1.150000 Total energy: -744.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.353017 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.665 local terms energy: -227.729335 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -48.951 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -721.159505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.159505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.359505 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -187.156 Base-Backbone interact. energy: 1.391 local terms energy: -198.590699 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -720.380569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.380569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980569 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -188.908 Base-Backbone interact. energy: 1.202 local terms energy: -206.117295 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -60.233 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -639.911134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.911134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311134 (E_RNA) where: Base-Base interactions energy: -330.546 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.446 local terms energy: -188.319822 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -40.000 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -606.304785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.304785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.704785 (E_RNA) where: Base-Base interactions energy: -318.556 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.936 local terms energy: -166.212892 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -25.943 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -935.535608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.535608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.935608 (E_RNA) where: Base-Base interactions energy: -550.747 where: short stacking energy: -239.658 Base-Backbone interact. energy: 1.545 local terms energy: -265.733638 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -73.298 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -933.308155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.308155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.708155 (E_RNA) where: Base-Base interactions energy: -559.086 where: short stacking energy: -230.218 Base-Backbone interact. energy: -0.506 local terms energy: -253.116252 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -70.615 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -900.947952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.947952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.147952 (E_RNA) where: Base-Base interactions energy: -519.607 where: short stacking energy: -240.398 Base-Backbone interact. energy: -1.447 local terms energy: -261.093761 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -74.782 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -877.400072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.400072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.800072 (E_RNA) where: Base-Base interactions energy: -513.934 where: short stacking energy: -216.917 Base-Backbone interact. energy: 0.293 local terms energy: -243.159233 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -66.341 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -786.738895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.738895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.938895 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -199.425 Base-Backbone interact. energy: 1.579 local terms energy: -231.790421 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -55.362 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: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -730.804675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.804675 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -183.703 Base-Backbone interact. energy: -0.246 local terms energy: -201.452911 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -708.397825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.397825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797825 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.180 local terms energy: -193.835721 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -703.108104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.108104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308104 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -190.554 Base-Backbone interact. energy: 1.047 local terms energy: -192.361154 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.379 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: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -629.275767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.275767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.675767 (E_RNA) where: Base-Base interactions energy: -338.714 where: short stacking energy: -132.255 Base-Backbone interact. energy: -1.523 local terms energy: -168.439303 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -30.928 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: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -610.333577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.333577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.733577 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -133.296 Base-Backbone interact. energy: -1.390 local terms energy: -177.990802 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -36.566 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: 359 Temperature: 0.900000 Total energy: -943.389461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.389461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.989461 (E_RNA) where: Base-Base interactions energy: -573.077 where: short stacking energy: -241.345 Base-Backbone interact. energy: -1.156 local terms energy: -246.756869 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -74.410 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -922.226148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.226148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.826148 (E_RNA) where: Base-Base interactions energy: -516.349 where: short stacking energy: -234.806 Base-Backbone interact. energy: -0.118 local terms energy: -283.359302 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -78.284 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -879.440975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.440975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.040975 (E_RNA) where: Base-Base interactions energy: -507.287 where: short stacking energy: -224.647 Base-Backbone interact. energy: -0.568 local terms energy: -249.185545 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -74.839 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: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -853.420720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.420720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.620720 (E_RNA) where: Base-Base interactions energy: -491.162 where: short stacking energy: -207.020 Base-Backbone interact. energy: -1.089 local terms energy: -242.369455 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -57.722 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -777.915596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.915596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.515596 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -200.601 Base-Backbone interact. energy: -0.702 local terms energy: -219.260267 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -60.243 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -729.633037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.633037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.033037 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -177.676 Base-Backbone interact. energy: 0.841 local terms energy: -213.438750 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -55.466 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -726.938744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.938744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.338744 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -155.387 Base-Backbone interact. energy: -2.368 local terms energy: -205.980853 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -634.753360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.753360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.953360 (E_RNA) where: Base-Base interactions energy: -331.617 where: short stacking energy: -140.875 Base-Backbone interact. energy: 1.497 local terms energy: -185.833718 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -34.839 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: 359 Temperature: 1.300000 Total energy: -661.792039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.792039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.992039 (E_RNA) where: Base-Base interactions energy: -355.788 where: short stacking energy: -140.171 Base-Backbone interact. energy: -1.352 local terms energy: -185.851274 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -38.129 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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -612.618491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.618491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.818491 (E_RNA) where: Base-Base interactions energy: -328.621 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.551 local terms energy: -164.646680 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -27.711 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -955.504144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.504144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.104144 (E_RNA) where: Base-Base interactions energy: -563.186 where: short stacking energy: -240.233 Base-Backbone interact. energy: -3.157 local terms energy: -266.761199 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -72.917 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -908.449402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.449402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.049402 (E_RNA) where: Base-Base interactions energy: -542.981 where: short stacking energy: -231.704 Base-Backbone interact. energy: -2.373 local terms energy: -240.695768 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -66.245 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -856.606246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.606246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.806246 (E_RNA) where: Base-Base interactions energy: -486.977 where: short stacking energy: -219.636 Base-Backbone interact. energy: -1.090 local terms energy: -249.738633 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -848.784000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.784000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.184000 (E_RNA) where: Base-Base interactions energy: -496.768 where: short stacking energy: -203.750 Base-Backbone interact. energy: 1.537 local terms energy: -232.952237 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -64.067 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -783.338266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.338266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.938266 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -203.058 Base-Backbone interact. energy: -0.059 local terms energy: -234.303032 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -68.364 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -762.310048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.310048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.910048 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -200.613 Base-Backbone interact. energy: 1.065 local terms energy: -227.107003 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -733.067566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.067566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267566 (E_RNA) where: Base-Base interactions energy: -386.407 where: short stacking energy: -177.388 Base-Backbone interact. energy: -0.117 local terms energy: -227.744037 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -663.756930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.756930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.356930 (E_RNA) where: Base-Base interactions energy: -336.937 where: short stacking energy: -152.310 Base-Backbone interact. energy: -1.703 local terms energy: -202.717068 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -37.203 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -646.243815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.243815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443815 (E_RNA) where: Base-Base interactions energy: -347.945 where: short stacking energy: -135.135 Base-Backbone interact. energy: -1.779 local terms energy: -177.720179 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -27.643 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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -626.728934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.728934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.328934 (E_RNA) where: Base-Base interactions energy: -339.117 where: short stacking energy: -149.189 Base-Backbone interact. energy: -1.193 local terms energy: -164.018375 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -31.077 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: 361 Temperature: 0.900000 Total energy: -950.234592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.234592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.634592 (E_RNA) where: Base-Base interactions energy: -564.455 where: short stacking energy: -232.400 Base-Backbone interact. energy: -0.842 local terms energy: -264.337310 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -74.916 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -919.246336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.246336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.646336 (E_RNA) where: Base-Base interactions energy: -547.783 where: short stacking energy: -226.666 Base-Backbone interact. energy: -1.081 local terms energy: -249.781889 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -73.271 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -862.918095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.918095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.318095 (E_RNA) where: Base-Base interactions energy: -493.817 where: short stacking energy: -212.985 Base-Backbone interact. energy: -0.226 local terms energy: -248.275583 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -851.070742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.070742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.470742 (E_RNA) where: Base-Base interactions energy: -495.571 where: short stacking energy: -221.319 Base-Backbone interact. energy: -1.593 local terms energy: -233.306436 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -60.732 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -808.536187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.536187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.536187 (E_RNA) where: Base-Base interactions energy: -454.416 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.287 local terms energy: -236.833268 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -762.393078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.393078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.393078 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -183.785 Base-Backbone interact. energy: 0.269 local terms energy: -212.493660 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -688.382286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.382286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.382286 (E_RNA) where: Base-Base interactions energy: -368.286 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.476 local terms energy: -202.620821 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -40.273 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -642.297568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.297568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.097568 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -136.995 Base-Backbone interact. energy: -1.328 local terms energy: -181.032876 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -24.016 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -707.828964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.828964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.428964 (E_RNA) where: Base-Base interactions energy: -392.391 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.439 local terms energy: -192.598524 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -52.056 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -609.416961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.416961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.616961 (E_RNA) where: Base-Base interactions energy: -318.559 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.875 local terms energy: -171.182776 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -30.663 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -954.861532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.861532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.461532 (E_RNA) where: Base-Base interactions energy: -565.299 where: short stacking energy: -237.424 Base-Backbone interact. energy: -1.255 local terms energy: -265.908072 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -69.097 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -905.741129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.741129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.141129 (E_RNA) where: Base-Base interactions energy: -531.230 where: short stacking energy: -211.876 Base-Backbone interact. energy: -0.676 local terms energy: -253.236032 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -66.307 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -863.385454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.385454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.985454 (E_RNA) where: Base-Base interactions energy: -489.795 where: short stacking energy: -208.624 Base-Backbone interact. energy: -1.547 local terms energy: -249.643288 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -66.149 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -843.196467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.196467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.796467 (E_RNA) where: Base-Base interactions energy: -491.733 where: short stacking energy: -221.958 Base-Backbone interact. energy: -0.519 local terms energy: -228.545000 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -68.989 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -800.384826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.384826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.984826 (E_RNA) where: Base-Base interactions energy: -451.701 where: short stacking energy: -206.045 Base-Backbone interact. energy: -0.083 local terms energy: -226.201470 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -65.709 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -767.717033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.717033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.317033 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -199.182 Base-Backbone interact. energy: 0.273 local terms energy: -227.055683 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -60.466 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -649.374483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.374483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.774483 (E_RNA) where: Base-Base interactions energy: -350.544 where: short stacking energy: -162.280 Base-Backbone interact. energy: -1.464 local terms energy: -176.766587 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -648.100386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.100386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.700386 (E_RNA) where: Base-Base interactions energy: -337.560 where: short stacking energy: -153.341 Base-Backbone interact. energy: 1.801 local terms energy: -189.941420 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -31.195 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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -679.567637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.567637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.167637 (E_RNA) where: Base-Base interactions energy: -370.917 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.865 local terms energy: -185.384996 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -41.619 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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -615.440385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.440385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.640385 (E_RNA) where: Base-Base interactions energy: -335.595 where: short stacking energy: -134.524 Base-Backbone interact. energy: 1.300 local terms energy: -162.345881 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -30.233 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -966.323669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.323669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.723669 (E_RNA) where: Base-Base interactions energy: -582.165 where: short stacking energy: -255.945 Base-Backbone interact. energy: -0.314 local terms energy: -263.244690 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -73.888 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: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -891.444871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.444871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.644871 (E_RNA) where: Base-Base interactions energy: -515.889 where: short stacking energy: -216.805 Base-Backbone interact. energy: -1.697 local terms energy: -255.058622 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -65.644 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -887.991465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.991465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.791465 (E_RNA) where: Base-Base interactions energy: -523.894 where: short stacking energy: -211.309 Base-Backbone interact. energy: -1.380 local terms energy: -247.517595 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -68.116 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -839.103897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.103897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.503897 (E_RNA) where: Base-Base interactions energy: -475.248 where: short stacking energy: -219.621 Base-Backbone interact. energy: -0.193 local terms energy: -243.062389 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -67.318 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: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -778.597069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.597069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.197069 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -190.548 Base-Backbone interact. energy: 2.493 local terms energy: -236.955858 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -56.371 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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -719.843906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.843906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.443906 (E_RNA) where: Base-Base interactions energy: -391.580 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.988 local terms energy: -204.875167 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -47.157 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -720.818238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.818238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818238 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -176.807 Base-Backbone interact. energy: 0.668 local terms energy: -203.397647 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -48.298 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: 363 Temperature: 1.250000 Total energy: -691.506054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.506054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.106054 (E_RNA) where: Base-Base interactions energy: -376.575 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.934 local terms energy: -191.596302 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -50.810 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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -636.017267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.017267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.417267 (E_RNA) where: Base-Base interactions energy: -341.601 where: short stacking energy: -135.839 Base-Backbone interact. energy: 0.247 local terms energy: -174.063529 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -38.334 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -654.004541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.004541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.004541 (E_RNA) where: Base-Base interactions energy: -331.765 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.585 local terms energy: -204.654815 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -33.840 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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -950.809450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.809450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.209450 (E_RNA) where: Base-Base interactions energy: -574.674 where: short stacking energy: -236.665 Base-Backbone interact. energy: -0.407 local terms energy: -255.128341 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -69.089 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -874.996674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.996674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.596674 (E_RNA) where: Base-Base interactions energy: -504.957 where: short stacking energy: -216.537 Base-Backbone interact. energy: -1.361 local terms energy: -246.278233 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -62.082 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -901.150298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.150298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.750298 (E_RNA) where: Base-Base interactions energy: -521.821 where: short stacking energy: -223.025 Base-Backbone interact. energy: -1.707 local terms energy: -255.222410 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -68.172 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -851.825883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.825883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.425883 (E_RNA) where: Base-Base interactions energy: -482.137 where: short stacking energy: -213.707 Base-Backbone interact. energy: -2.213 local terms energy: -245.075053 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -67.382 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -782.218297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.218297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.418297 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -195.368 Base-Backbone interact. energy: -0.022 local terms energy: -219.038439 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -54.970 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -745.891410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.891410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.291410 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -178.853 Base-Backbone interact. energy: -1.467 local terms energy: -201.600728 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.185 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -721.023483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.023483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.823483 (E_RNA) where: Base-Base interactions energy: -403.430 where: short stacking energy: -175.535 Base-Backbone interact. energy: -0.282 local terms energy: -202.110925 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -52.652 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: 364 Temperature: 1.250000 Total energy: -670.738402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.738402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738402 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.344 local terms energy: -182.277471 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -39.759 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: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -652.424306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.424306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624306 (E_RNA) where: Base-Base interactions energy: -333.549 where: short stacking energy: -140.667 Base-Backbone interact. energy: 0.193 local terms energy: -200.267997 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -31.944 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -622.902967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.902967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.502967 (E_RNA) where: Base-Base interactions energy: -338.720 where: short stacking energy: -145.899 Base-Backbone interact. energy: 3.981 local terms energy: -165.763918 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -37.584 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: 365 Temperature: 0.900000 Total energy: -958.777116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.777116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.377116 (E_RNA) where: Base-Base interactions energy: -580.454 where: short stacking energy: -241.592 Base-Backbone interact. energy: -1.290 local terms energy: -254.633587 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -69.798 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: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -902.456992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.456992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.056992 (E_RNA) where: Base-Base interactions energy: -523.393 where: short stacking energy: -225.135 Base-Backbone interact. energy: -0.285 local terms energy: -256.378223 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -67.328 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -880.716379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.716379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.116379 (E_RNA) where: Base-Base interactions energy: -514.591 where: short stacking energy: -224.956 Base-Backbone interact. energy: -1.787 local terms energy: -243.738213 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -848.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.174443 (E_RNA) where: Base-Base interactions energy: -491.857 where: short stacking energy: -214.501 Base-Backbone interact. energy: -0.618 local terms energy: -235.698730 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -71.368 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -824.640905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.640905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.840905 (E_RNA) where: Base-Base interactions energy: -473.120 where: short stacking energy: -206.090 Base-Backbone interact. energy: -0.653 local terms energy: -232.068535 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -59.816 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -736.741780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.741780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.341780 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.271 local terms energy: -216.013626 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -54.832 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -722.320247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.320247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720247 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -178.629 Base-Backbone interact. energy: 0.166 local terms energy: -192.212086 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -719.240272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.240272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640272 (E_RNA) where: Base-Base interactions energy: -389.286 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.884 local terms energy: -208.470750 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -48.378 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -614.851384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.251384 (E_RNA) where: Base-Base interactions energy: -323.251 where: short stacking energy: -129.803 Base-Backbone interact. energy: 0.678 local terms energy: -171.678528 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -21.258 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -631.567519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.567519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.167519 (E_RNA) where: Base-Base interactions energy: -327.436 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.541 local terms energy: -181.190611 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -35.996 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: 366 Temperature: 0.900000 Total energy: -951.575112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.575112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.975112 (E_RNA) where: Base-Base interactions energy: -572.446 where: short stacking energy: -246.290 Base-Backbone interact. energy: -0.470 local terms energy: -258.059412 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -75.563 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -905.152907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.152907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.552907 (E_RNA) where: Base-Base interactions energy: -547.651 where: short stacking energy: -232.584 Base-Backbone interact. energy: -1.221 local terms energy: -235.680888 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -72.909 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -880.488064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.488064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.088064 (E_RNA) where: Base-Base interactions energy: -521.043 where: short stacking energy: -208.717 Base-Backbone interact. energy: -2.425 local terms energy: -234.620348 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -58.923 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -890.002379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.002379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.202379 (E_RNA) where: Base-Base interactions energy: -535.922 where: short stacking energy: -237.529 Base-Backbone interact. energy: 0.505 local terms energy: -235.785217 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -72.337 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -808.175043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.175043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.575043 (E_RNA) where: Base-Base interactions energy: -455.657 where: short stacking energy: -209.467 Base-Backbone interact. energy: 0.383 local terms energy: -232.301426 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -61.307 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -744.013121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.013121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.413121 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -180.364 Base-Backbone interact. energy: -1.428 local terms energy: -203.838627 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -54.068 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -694.806138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.806138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006138 (E_RNA) where: Base-Base interactions energy: -358.950 where: short stacking energy: -150.606 Base-Backbone interact. energy: 0.559 local terms energy: -217.614771 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -674.174138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.174138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.374138 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -151.770 Base-Backbone interact. energy: 0.069 local terms energy: -189.369953 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -627.797698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.797698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.397698 (E_RNA) where: Base-Base interactions energy: -321.242 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.403 local terms energy: -183.752657 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -29.655 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: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -627.135537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.135537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.535537 (E_RNA) where: Base-Base interactions energy: -331.300 where: short stacking energy: -130.194 Base-Backbone interact. energy: 6.293 local terms energy: -181.528829 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -28.370 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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -963.351365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.351365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.351365 (E_RNA) where: Base-Base interactions energy: -580.634 where: short stacking energy: -236.526 Base-Backbone interact. energy: -0.886 local terms energy: -264.831549 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -74.020 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -918.817814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.817814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.217814 (E_RNA) where: Base-Base interactions energy: -531.058 where: short stacking energy: -230.486 Base-Backbone interact. energy: -0.575 local terms energy: -266.585035 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -69.273 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -900.157268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.157268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.357268 (E_RNA) where: Base-Base interactions energy: -532.149 where: short stacking energy: -227.656 Base-Backbone interact. energy: -0.999 local terms energy: -248.209904 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -877.145457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.145457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.745457 (E_RNA) where: Base-Base interactions energy: -500.475 where: short stacking energy: -221.108 Base-Backbone interact. energy: -0.131 local terms energy: -254.140173 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -79.413 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -796.410777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.410777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.010777 (E_RNA) where: Base-Base interactions energy: -453.575 where: short stacking energy: -201.456 Base-Backbone interact. energy: -0.516 local terms energy: -219.920081 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -55.589 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -736.599895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.599895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.799895 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -176.349 Base-Backbone interact. energy: 3.670 local terms energy: -236.514725 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -723.684237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.684237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084237 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.140 local terms energy: -211.355726 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -699.173980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.173980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973980 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -164.520 Base-Backbone interact. energy: 0.936 local terms energy: -198.391627 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -49.019 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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -668.341766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.341766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941766 (E_RNA) where: Base-Base interactions energy: -359.164 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.047 local terms energy: -186.730693 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -37.281 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: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -605.617894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.617894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.417894 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.725 local terms energy: -171.948612 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -38.032 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -941.651604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.651604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.251604 (E_RNA) where: Base-Base interactions energy: -578.063 where: short stacking energy: -226.235 Base-Backbone interact. energy: -0.734 local terms energy: -240.455239 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -61.679 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: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -898.660765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.660765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.060765 (E_RNA) where: Base-Base interactions energy: -527.544 where: short stacking energy: -235.345 Base-Backbone interact. energy: -1.472 local terms energy: -249.044432 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -74.960 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: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -878.466777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.466777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.666777 (E_RNA) where: Base-Base interactions energy: -527.684 where: short stacking energy: -215.808 Base-Backbone interact. energy: -0.532 local terms energy: -231.450282 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -887.260275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.260275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.660275 (E_RNA) where: Base-Base interactions energy: -501.929 where: short stacking energy: -228.658 Base-Backbone interact. energy: -0.099 local terms energy: -264.631541 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -75.314 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -822.607408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.607408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.007408 (E_RNA) where: Base-Base interactions energy: -464.907 where: short stacking energy: -205.935 Base-Backbone interact. energy: 0.695 local terms energy: -237.795606 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -60.185 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -760.769807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.769807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.369807 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -166.626 Base-Backbone interact. energy: -1.462 local terms energy: -229.398554 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -51.192 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -751.643348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.643348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.043348 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -190.878 Base-Backbone interact. energy: -0.392 local terms energy: -224.360024 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -692.759836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.759836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359836 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.543 local terms energy: -204.582673 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -48.824 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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -603.383367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.383367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.183367 (E_RNA) where: Base-Base interactions energy: -317.299 where: short stacking energy: -131.333 Base-Backbone interact. energy: 1.249 local terms energy: -172.133192 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -33.294 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -640.351486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.351486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.351486 (E_RNA) where: Base-Base interactions energy: -339.627 where: short stacking energy: -141.711 Base-Backbone interact. energy: -1.040 local terms energy: -182.684481 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -936.574050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.574050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.174050 (E_RNA) where: Base-Base interactions energy: -552.117 where: short stacking energy: -239.086 Base-Backbone interact. energy: -0.450 local terms energy: -261.607084 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -67.017 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -896.521458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.521458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.721458 (E_RNA) where: Base-Base interactions energy: -526.761 where: short stacking energy: -234.238 Base-Backbone interact. energy: -2.031 local terms energy: -248.930371 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -71.535 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -873.961825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.961825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.561825 (E_RNA) where: Base-Base interactions energy: -517.862 where: short stacking energy: -213.962 Base-Backbone interact. energy: -1.227 local terms energy: -232.473191 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -63.445 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -871.668687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.668687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.868687 (E_RNA) where: Base-Base interactions energy: -505.958 where: short stacking energy: -221.529 Base-Backbone interact. energy: -0.507 local terms energy: -246.403053 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -67.905 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -818.539835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.539835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.939835 (E_RNA) where: Base-Base interactions energy: -481.035 where: short stacking energy: -218.008 Base-Backbone interact. energy: -0.606 local terms energy: -216.299277 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -56.113 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -762.644107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.644107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.844107 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -187.624 Base-Backbone interact. energy: -0.790 local terms energy: -229.813430 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -721.221787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.221787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821787 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -182.155 Base-Backbone interact. energy: 1.677 local terms energy: -199.586075 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -55.801 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -674.288273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.288273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.688273 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -150.525 Base-Backbone interact. energy: -1.413 local terms energy: -185.045010 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -36.787 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: 369 Temperature: 1.300000 Total energy: -681.549918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.549918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749918 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.283 local terms energy: -188.915766 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -40.888 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: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -649.583151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.583151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.983151 (E_RNA) where: Base-Base interactions energy: -372.027 where: short stacking energy: -152.149 Base-Backbone interact. energy: 1.294 local terms energy: -158.250195 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -31.874 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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -930.434889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.434889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.834889 (E_RNA) where: Base-Base interactions energy: -554.796 where: short stacking energy: -231.057 Base-Backbone interact. energy: -0.839 local terms energy: -254.200160 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -67.733 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -894.872558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.872558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.272558 (E_RNA) where: Base-Base interactions energy: -529.148 where: short stacking energy: -236.060 Base-Backbone interact. energy: -0.070 local terms energy: -245.054934 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -73.444 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: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -896.209011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.209011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.409011 (E_RNA) where: Base-Base interactions energy: -519.191 where: short stacking energy: -240.545 Base-Backbone interact. energy: 2.052 local terms energy: -260.270066 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -844.030603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.030603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.630603 (E_RNA) where: Base-Base interactions energy: -504.922 where: short stacking energy: -200.430 Base-Backbone interact. energy: -0.427 local terms energy: -216.281325 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -55.939 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -774.941720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.941720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.341720 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -199.654 Base-Backbone interact. energy: -0.194 local terms energy: -215.622711 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -57.220 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: 370 Temperature: 1.150000 Total energy: -767.273119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.273119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.673119 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -185.198 Base-Backbone interact. energy: -1.223 local terms energy: -209.318905 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -43.059 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: 370 Temperature: 1.200000 Total energy: -698.222394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.222394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622394 (E_RNA) where: Base-Base interactions energy: -357.044 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.626 local terms energy: -219.951584 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -656.069648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.069648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.269648 (E_RNA) where: Base-Base interactions energy: -356.923 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.504 local terms energy: -179.842255 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -40.563 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -677.925047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.925047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925047 (E_RNA) where: Base-Base interactions energy: -364.708 where: short stacking energy: -143.202 Base-Backbone interact. energy: 3.452 local terms energy: -199.669223 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -51.289 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -637.355096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.355096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.555096 (E_RNA) where: Base-Base interactions energy: -347.330 where: short stacking energy: -134.147 Base-Backbone interact. energy: 1.634 local terms energy: -172.859286 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -34.136 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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -931.319160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.319160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.719160 (E_RNA) where: Base-Base interactions energy: -563.036 where: short stacking energy: -236.067 Base-Backbone interact. energy: -1.076 local terms energy: -246.606929 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -66.145 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -900.980467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.980467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.180467 (E_RNA) where: Base-Base interactions energy: -529.886 where: short stacking energy: -238.110 Base-Backbone interact. energy: -0.508 local terms energy: -251.786747 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -72.966 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: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -873.313713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.313713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.713713 (E_RNA) where: Base-Base interactions energy: -503.563 where: short stacking energy: -218.902 Base-Backbone interact. energy: 3.630 local terms energy: -252.780179 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -860.212269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.212269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.612269 (E_RNA) where: Base-Base interactions energy: -498.775 where: short stacking energy: -208.118 Base-Backbone interact. energy: -1.470 local terms energy: -239.367210 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -61.685 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: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -778.553644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.553644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.953644 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -202.871 Base-Backbone interact. energy: -1.382 local terms energy: -216.632545 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.064 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: 371 Temperature: 1.150000 Total energy: -781.590111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.590111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.990111 (E_RNA) where: Base-Base interactions energy: -443.180 where: short stacking energy: -187.030 Base-Backbone interact. energy: -0.011 local terms energy: -217.798952 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -51.026 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: 371 Temperature: 1.200000 Total energy: -678.581795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.581795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.981795 (E_RNA) where: Base-Base interactions energy: -356.556 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.510 local terms energy: -200.915073 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -669.754854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.754854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.954854 (E_RNA) where: Base-Base interactions energy: -346.304 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.802 local terms energy: -203.848632 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -44.703 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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -643.634516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.634516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.034516 (E_RNA) where: Base-Base interactions energy: -361.039 where: short stacking energy: -148.041 Base-Backbone interact. energy: 0.656 local terms energy: -162.651769 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -41.098 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: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -640.226188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.226188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.026188 (E_RNA) where: Base-Base interactions energy: -348.637 where: short stacking energy: -154.440 Base-Backbone interact. energy: -1.121 local terms energy: -175.267402 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.404 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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -940.987836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.987836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.587836 (E_RNA) where: Base-Base interactions energy: -557.071 where: short stacking energy: -227.381 Base-Backbone interact. energy: -0.563 local terms energy: -260.954652 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -66.211 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -917.485501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.485501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.085501 (E_RNA) where: Base-Base interactions energy: -532.029 where: short stacking energy: -237.857 Base-Backbone interact. energy: -0.125 local terms energy: -262.932248 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -74.209 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -851.625693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.625693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.625693 (E_RNA) where: Base-Base interactions energy: -499.462 where: short stacking energy: -201.882 Base-Backbone interact. energy: 0.351 local terms energy: -235.515583 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -56.859 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -871.352845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.352845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.952845 (E_RNA) where: Base-Base interactions energy: -514.857 where: short stacking energy: -211.381 Base-Backbone interact. energy: -0.598 local terms energy: -233.498288 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -64.676 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -796.211327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.211327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.611327 (E_RNA) where: Base-Base interactions energy: -452.278 where: short stacking energy: -198.946 Base-Backbone interact. energy: -0.333 local terms energy: -223.000125 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -60.342 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -753.034248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.034248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.034248 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -189.645 Base-Backbone interact. energy: 0.461 local terms energy: -227.854763 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -701.206871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.206871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.606871 (E_RNA) where: Base-Base interactions energy: -369.805 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.430 local terms energy: -219.372073 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -46.416 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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -690.307716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.307716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507716 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -166.544 Base-Backbone interact. energy: 4.873 local terms energy: -205.221372 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -44.711 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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -636.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.127700 (E_RNA) where: Base-Base interactions energy: -346.020 where: short stacking energy: -134.983 Base-Backbone interact. energy: -0.242 local terms energy: -169.866265 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -27.810 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -603.608506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.608506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.608506 (E_RNA) where: Base-Base interactions energy: -314.975 where: short stacking energy: -117.854 Base-Backbone interact. energy: -1.587 local terms energy: -179.046510 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -22.897 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: 373 Temperature: 0.900000 Total energy: -937.087225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.087225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.687225 (E_RNA) where: Base-Base interactions energy: -563.584 where: short stacking energy: -236.801 Base-Backbone interact. energy: -0.574 local terms energy: -250.528854 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -67.847 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -892.327802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.327802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.927802 (E_RNA) where: Base-Base interactions energy: -516.611 where: short stacking energy: -234.859 Base-Backbone interact. energy: -0.523 local terms energy: -252.794358 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -73.777 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -878.222762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.222762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.622762 (E_RNA) where: Base-Base interactions energy: -510.596 where: short stacking energy: -204.677 Base-Backbone interact. energy: -0.506 local terms energy: -246.521046 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -850.839774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.839774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.239774 (E_RNA) where: Base-Base interactions energy: -491.610 where: short stacking energy: -205.446 Base-Backbone interact. energy: -1.554 local terms energy: -237.075905 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -65.602 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -813.030879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.030879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.430879 (E_RNA) where: Base-Base interactions energy: -453.796 where: short stacking energy: -191.413 Base-Backbone interact. energy: -0.408 local terms energy: -238.226655 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -58.220 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -717.458421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.458421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058421 (E_RNA) where: Base-Base interactions energy: -377.163 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.886 local terms energy: -217.009505 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -46.536 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -739.070767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.070767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.670767 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -189.040 Base-Backbone interact. energy: -0.366 local terms energy: -213.668456 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -54.777 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -689.460767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.460767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860767 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -178.220 Base-Backbone interact. energy: -0.049 local terms energy: -183.978616 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -40.512 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -647.649937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.649937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.049937 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -138.653 Base-Backbone interact. energy: 0.263 local terms energy: -192.275244 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -29.511 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -589.827710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.027710 (E_RNA) where: Base-Base interactions energy: -307.317 where: short stacking energy: -123.485 Base-Backbone interact. energy: -0.676 local terms energy: -181.035156 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -26.753 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: 374 Temperature: 0.900000 Total energy: -930.153756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.153756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.753756 (E_RNA) where: Base-Base interactions energy: -560.455 where: short stacking energy: -219.017 Base-Backbone interact. energy: -1.943 local terms energy: -245.355371 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -61.436 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -914.660527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.660527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.260527 (E_RNA) where: Base-Base interactions energy: -532.267 where: short stacking energy: -234.523 Base-Backbone interact. energy: -0.226 local terms energy: -259.767031 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -74.079 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: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -887.668193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.668193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.268193 (E_RNA) where: Base-Base interactions energy: -525.245 where: short stacking energy: -224.361 Base-Backbone interact. energy: -0.419 local terms energy: -239.603942 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -72.120 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -859.350046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.350046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.350046 (E_RNA) where: Base-Base interactions energy: -516.121 where: short stacking energy: -205.731 Base-Backbone interact. energy: -0.567 local terms energy: -225.662419 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -757.860642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.860642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.460642 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -194.781 Base-Backbone interact. energy: 0.389 local terms energy: -208.187052 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -50.352 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -693.392053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.392053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792053 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -167.848 Base-Backbone interact. energy: 0.789 local terms energy: -201.999001 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -41.671 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -720.186539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.186539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986539 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -166.287 Base-Backbone interact. energy: -1.358 local terms energy: -217.273721 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -666.686691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.686691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.886691 (E_RNA) where: Base-Base interactions energy: -362.520 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.546 local terms energy: -184.821450 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -31.918 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -590.442911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.642911 (E_RNA) where: Base-Base interactions energy: -316.658 where: short stacking energy: -122.832 Base-Backbone interact. energy: 7.239 local terms energy: -171.224060 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -593.453546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.453546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.853546 (E_RNA) where: Base-Base interactions energy: -330.652 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.237 local terms energy: -150.964350 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -22.180 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: 375 Temperature: 0.900000 Total energy: -933.030154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.030154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.630154 (E_RNA) where: Base-Base interactions energy: -550.368 where: short stacking energy: -235.418 Base-Backbone interact. energy: -0.830 local terms energy: -259.431781 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -59.726 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: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -920.427755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.427755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.827755 (E_RNA) where: Base-Base interactions energy: -536.215 where: short stacking energy: -241.931 Base-Backbone interact. energy: -2.811 local terms energy: -260.801244 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -77.511 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -892.346756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.346756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.746756 (E_RNA) where: Base-Base interactions energy: -519.639 where: short stacking energy: -214.149 Base-Backbone interact. energy: -2.214 local terms energy: -249.893565 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -876.406849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.406849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.006849 (E_RNA) where: Base-Base interactions energy: -495.515 where: short stacking energy: -204.255 Base-Backbone interact. energy: -0.860 local terms energy: -257.631444 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -64.048 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: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -758.569705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.569705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.169705 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.366 local terms energy: -226.635902 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -51.779 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -735.874906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.874906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.674906 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -171.045 Base-Backbone interact. energy: -1.396 local terms energy: -225.046355 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -698.901892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.901892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301892 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -160.632 Base-Backbone interact. energy: 0.000 local terms energy: -200.029214 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -702.385678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.385678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985678 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.513 local terms energy: -193.014102 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -40.316 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -619.015131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.015131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.415131 (E_RNA) where: Base-Base interactions energy: -320.243 where: short stacking energy: -137.608 Base-Backbone interact. energy: -1.459 local terms energy: -176.712848 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -28.363 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -641.571385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.571385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.171385 (E_RNA) where: Base-Base interactions energy: -328.065 where: short stacking energy: -122.030 Base-Backbone interact. energy: 0.137 local terms energy: -200.243296 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -32.215 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: 376 Temperature: 0.900000 Total energy: -924.594388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.594388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.194388 (E_RNA) where: Base-Base interactions energy: -547.380 where: short stacking energy: -226.078 Base-Backbone interact. energy: -0.366 local terms energy: -254.448506 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -62.575 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: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -905.552671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.552671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.152671 (E_RNA) where: Base-Base interactions energy: -526.006 where: short stacking energy: -231.710 Base-Backbone interact. energy: 1.051 local terms energy: -258.198022 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -68.051 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -901.040498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.040498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.240498 (E_RNA) where: Base-Base interactions energy: -522.364 where: short stacking energy: -220.478 Base-Backbone interact. energy: -2.697 local terms energy: -257.179373 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -76.355 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -864.370317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.370317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.770317 (E_RNA) where: Base-Base interactions energy: -504.926 where: short stacking energy: -207.664 Base-Backbone interact. energy: -1.425 local terms energy: -237.419662 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -63.570 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -758.906816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.906816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.506816 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -186.658 Base-Backbone interact. energy: -2.106 local terms energy: -209.258168 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -48.466 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -714.407071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.407071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007071 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -170.097 Base-Backbone interact. energy: -1.318 local terms energy: -206.476962 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -43.636 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -704.985313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.985313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185313 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -162.996 Base-Backbone interact. energy: -1.576 local terms energy: -185.615550 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -673.883077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.883077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883077 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -149.510 Base-Backbone interact. energy: 0.142 local terms energy: -195.040755 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -37.932 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -644.467817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.467817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.067817 (E_RNA) where: Base-Base interactions energy: -356.784 where: short stacking energy: -159.668 Base-Backbone interact. energy: -1.550 local terms energy: -172.733017 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -41.449 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -594.246434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.846434 (E_RNA) where: Base-Base interactions energy: -314.072 where: short stacking energy: -127.167 Base-Backbone interact. energy: -0.895 local terms energy: -174.879316 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -23.606 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -931.866158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.866158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.066158 (E_RNA) where: Base-Base interactions energy: -548.716 where: short stacking energy: -234.893 Base-Backbone interact. energy: 3.061 local terms energy: -267.411092 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -68.842 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -917.019037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.019037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.019037 (E_RNA) where: Base-Base interactions energy: -537.736 where: short stacking energy: -246.311 Base-Backbone interact. energy: -0.195 local terms energy: -262.088249 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -77.481 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -892.245424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.245424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.445424 (E_RNA) where: Base-Base interactions energy: -532.965 where: short stacking energy: -222.791 Base-Backbone interact. energy: -0.338 local terms energy: -240.142719 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -884.820377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.820377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.420377 (E_RNA) where: Base-Base interactions energy: -518.038 where: short stacking energy: -214.276 Base-Backbone interact. energy: 0.747 local terms energy: -245.129376 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -67.465 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -752.309979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.309979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.709979 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -189.337 Base-Backbone interact. energy: -1.017 local terms energy: -222.345329 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -56.693 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: 377 Temperature: 1.150000 Total energy: -730.452338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.452338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052338 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -164.009 Base-Backbone interact. energy: 3.208 local terms energy: -213.523730 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -44.245 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: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -697.934612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.934612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534612 (E_RNA) where: Base-Base interactions energy: -372.994 where: short stacking energy: -163.463 Base-Backbone interact. energy: -1.022 local terms energy: -201.518219 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -43.363 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -683.744341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.744341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.744341 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -175.628 Base-Backbone interact. energy: 3.579 local terms energy: -185.392999 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -42.382 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: 377 Temperature: 1.300000 Total energy: -661.779617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.779617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979617 (E_RNA) where: Base-Base interactions energy: -353.300 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.015 local terms energy: -189.664205 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -32.568 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: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -573.509905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.309905 (E_RNA) where: Base-Base interactions energy: -311.306 where: short stacking energy: -114.226 Base-Backbone interact. energy: 3.096 local terms energy: -159.099727 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -23.750 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: 378 Temperature: 0.900000 Total energy: -939.987309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.987309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.587309 (E_RNA) where: Base-Base interactions energy: -546.849 where: short stacking energy: -255.343 Base-Backbone interact. energy: -0.036 local terms energy: -270.702158 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -78.169 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -907.974842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.974842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.374842 (E_RNA) where: Base-Base interactions energy: -542.022 where: short stacking energy: -222.892 Base-Backbone interact. energy: -0.812 local terms energy: -244.541428 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -60.727 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -893.737704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.737704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.137704 (E_RNA) where: Base-Base interactions energy: -515.699 where: short stacking energy: -217.631 Base-Backbone interact. energy: -0.545 local terms energy: -256.893775 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -75.965 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -887.281616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.281616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.881616 (E_RNA) where: Base-Base interactions energy: -516.557 where: short stacking energy: -226.144 Base-Backbone interact. energy: -0.530 local terms energy: -247.794303 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -71.737 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -772.731659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.731659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.331659 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -195.257 Base-Backbone interact. energy: -0.137 local terms energy: -224.562671 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -58.773 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -784.781656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.781656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.981656 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -191.341 Base-Backbone interact. energy: -0.889 local terms energy: -219.483180 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -692.335194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.335194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735194 (E_RNA) where: Base-Base interactions energy: -366.636 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.634 local terms energy: -204.465975 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -668.332252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.332252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.532252 (E_RNA) where: Base-Base interactions energy: -383.325 where: short stacking energy: -148.077 Base-Backbone interact. energy: 0.866 local terms energy: -167.073039 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -28.248 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -655.460630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.460630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.660630 (E_RNA) where: Base-Base interactions energy: -354.833 where: short stacking energy: -157.044 Base-Backbone interact. energy: 0.711 local terms energy: -182.538954 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -37.196 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -586.270037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.270037 (E_RNA) where: Base-Base interactions energy: -292.282 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.864 local terms energy: -185.123900 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -33.653 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -936.669245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.669245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.269245 (E_RNA) where: Base-Base interactions energy: -537.657 where: short stacking energy: -257.684 Base-Backbone interact. energy: -0.043 local terms energy: -276.568812 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -81.202 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: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -915.725106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.725106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.925106 (E_RNA) where: Base-Base interactions energy: -543.374 where: short stacking energy: -224.348 Base-Backbone interact. energy: -0.630 local terms energy: -252.921937 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -61.232 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -871.539186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.539186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.939186 (E_RNA) where: Base-Base interactions energy: -518.869 where: short stacking energy: -231.176 Base-Backbone interact. energy: -0.729 local terms energy: -231.341624 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -884.087530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.087530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.087530 (E_RNA) where: Base-Base interactions energy: -520.600 where: short stacking energy: -226.779 Base-Backbone interact. energy: -1.754 local terms energy: -244.733051 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -761.249046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.249046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.849046 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.512 local terms energy: -214.890743 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -49.426 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -799.977533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.977533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.377533 (E_RNA) where: Base-Base interactions energy: -461.584 where: short stacking energy: -204.926 Base-Backbone interact. energy: -2.121 local terms energy: -215.672594 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -61.991 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -690.697491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.697491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897491 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -177.545 Base-Backbone interact. energy: 0.315 local terms energy: -185.172567 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -713.650791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.650791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250791 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -162.531 Base-Backbone interact. energy: -1.128 local terms energy: -198.418197 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -43.044 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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -664.682010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.682010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682010 (E_RNA) where: Base-Base interactions energy: -378.955 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.541 local terms energy: -168.186539 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -39.157 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -592.524737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.724737 (E_RNA) where: Base-Base interactions energy: -316.283 where: short stacking energy: -130.273 Base-Backbone interact. energy: 1.493 local terms energy: -167.934582 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -23.374 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: 380 Temperature: 0.900000 Total energy: -945.909930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.909930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.509930 (E_RNA) where: Base-Base interactions energy: -567.750 where: short stacking energy: -234.464 Base-Backbone interact. energy: -0.730 local terms energy: -255.029746 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -69.982 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: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -924.470764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.470764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.070764 (E_RNA) where: Base-Base interactions energy: -533.881 where: short stacking energy: -241.467 Base-Backbone interact. energy: 2.061 local terms energy: -270.251157 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -80.779 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -873.539778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.539778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.139778 (E_RNA) where: Base-Base interactions energy: -495.392 where: short stacking energy: -204.597 Base-Backbone interact. energy: -1.759 local terms energy: -253.988077 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -65.125 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: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -848.893122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.893122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.493122 (E_RNA) where: Base-Base interactions energy: -489.077 where: short stacking energy: -202.821 Base-Backbone interact. energy: -0.545 local terms energy: -236.870437 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -58.114 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -836.350419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.350419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.750419 (E_RNA) where: Base-Base interactions energy: -477.774 where: short stacking energy: -214.578 Base-Backbone interact. energy: -0.288 local terms energy: -237.688842 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -63.664 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: 380 Temperature: 1.150000 Total energy: -722.747420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.747420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.347420 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.637 local terms energy: -207.602142 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -44.518 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: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -701.275952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.275952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875952 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -178.957 Base-Backbone interact. energy: -0.786 local terms energy: -208.962896 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -48.498 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -677.750944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.750944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350944 (E_RNA) where: Base-Base interactions energy: -360.895 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.456 local terms energy: -194.000499 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.242 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: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -694.448412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.448412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.848412 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -163.210 Base-Backbone interact. energy: 0.035 local terms energy: -192.508861 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -54.271 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -576.461796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.861796 (E_RNA) where: Base-Base interactions energy: -320.089 where: short stacking energy: -121.156 Base-Backbone interact. energy: -1.519 local terms energy: -143.254372 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -20.964 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: 381 Temperature: 0.900000 Total energy: -935.179670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.179670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.779670 (E_RNA) where: Base-Base interactions energy: -547.328 where: short stacking energy: -227.269 Base-Backbone interact. energy: -1.675 local terms energy: -263.776848 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -65.621 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -909.360326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.360326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.360326 (E_RNA) where: Base-Base interactions energy: -520.054 where: short stacking energy: -228.351 Base-Backbone interact. energy: -0.354 local terms energy: -271.953194 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -77.820 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -882.230143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.230143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.830143 (E_RNA) where: Base-Base interactions energy: -525.112 where: short stacking energy: -230.605 Base-Backbone interact. energy: 0.728 local terms energy: -235.445822 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -70.525 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -857.677696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.677696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.277696 (E_RNA) where: Base-Base interactions energy: -500.296 where: short stacking energy: -217.666 Base-Backbone interact. energy: 0.496 local terms energy: -235.477439 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -68.342 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -775.656332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.656332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.056332 (E_RNA) where: Base-Base interactions energy: -445.258 where: short stacking energy: -198.522 Base-Backbone interact. energy: -2.283 local terms energy: -207.515657 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -56.057 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -689.298898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.298898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498898 (E_RNA) where: Base-Base interactions energy: -358.343 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.063 local terms energy: -212.092163 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -692.863292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.863292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463292 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -152.261 Base-Backbone interact. energy: -2.164 local terms energy: -195.616714 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -36.801 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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -673.561433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.561433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.761433 (E_RNA) where: Base-Base interactions energy: -365.576 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.743 local terms energy: -188.442434 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -33.112 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -652.895992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.895992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.095992 (E_RNA) where: Base-Base interactions energy: -345.666 where: short stacking energy: -137.425 Base-Backbone interact. energy: -1.269 local terms energy: -187.160344 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -34.573 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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -596.890951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890951 (E_RNA) where: Base-Base interactions energy: -301.228 where: short stacking energy: -120.927 Base-Backbone interact. energy: 0.967 local terms energy: -179.630223 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -23.481 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -953.648357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.648357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.248357 (E_RNA) where: Base-Base interactions energy: -576.975 where: short stacking energy: -243.925 Base-Backbone interact. energy: -0.775 local terms energy: -253.498879 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -64.336 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: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -916.042480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.042480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.442480 (E_RNA) where: Base-Base interactions energy: -533.947 where: short stacking energy: -243.723 Base-Backbone interact. energy: -1.014 local terms energy: -260.481012 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -75.020 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -853.965947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.965947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.565947 (E_RNA) where: Base-Base interactions energy: -509.807 where: short stacking energy: -230.007 Base-Backbone interact. energy: 0.459 local terms energy: -222.218230 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -67.470 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -838.369099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.369099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.969099 (E_RNA) where: Base-Base interactions energy: -488.432 where: short stacking energy: -187.076 Base-Backbone interact. energy: 2.152 local terms energy: -229.688895 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -57.063 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -823.885815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.885815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.285815 (E_RNA) where: Base-Base interactions energy: -471.485 where: short stacking energy: -217.382 Base-Backbone interact. energy: -0.515 local terms energy: -231.286351 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -72.270 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -722.679441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.679441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279441 (E_RNA) where: Base-Base interactions energy: -400.367 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.843 local terms energy: -199.069167 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -43.723 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: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -690.316619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.316619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716619 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -158.137 Base-Backbone interact. energy: 5.081 local terms energy: -198.670139 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -658.232273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.232273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632273 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -150.706 Base-Backbone interact. energy: 0.646 local terms energy: -179.250492 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -33.413 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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -651.507277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.507277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.907277 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.225 local terms energy: -168.156417 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -35.355 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -597.420471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.420471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.820471 (E_RNA) where: Base-Base interactions energy: -322.879 where: short stacking energy: -140.398 Base-Backbone interact. energy: 1.015 local terms energy: -163.956273 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -30.149 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: 383 Temperature: 0.900000 Total energy: -927.587112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.587112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.187112 (E_RNA) where: Base-Base interactions energy: -549.695 where: short stacking energy: -219.073 Base-Backbone interact. energy: 0.059 local terms energy: -255.550744 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -61.865 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -898.108947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.108947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.308947 (E_RNA) where: Base-Base interactions energy: -528.060 where: short stacking energy: -238.880 Base-Backbone interact. energy: -0.684 local terms energy: -250.564932 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -75.343 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -839.439037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.439037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.039037 (E_RNA) where: Base-Base interactions energy: -483.898 where: short stacking energy: -202.692 Base-Backbone interact. energy: 0.296 local terms energy: -233.437379 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -64.851 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -820.506112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.506112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.906112 (E_RNA) where: Base-Base interactions energy: -467.594 where: short stacking energy: -198.121 Base-Backbone interact. energy: -0.331 local terms energy: -231.981205 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -65.446 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: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -840.850342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.850342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.250342 (E_RNA) where: Base-Base interactions energy: -490.789 where: short stacking energy: -215.945 Base-Backbone interact. energy: -0.539 local terms energy: -228.921495 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -62.118 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: 383 Temperature: 1.150000 Total energy: -735.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.842849 (E_RNA) where: Base-Base interactions energy: -398.276 where: short stacking energy: -173.202 Base-Backbone interact. energy: -1.594 local terms energy: -214.972098 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -43.431 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -683.643733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.643733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.643733 (E_RNA) where: Base-Base interactions energy: -350.577 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.277 local terms energy: -215.790288 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -37.166 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -664.806892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.806892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.006892 (E_RNA) where: Base-Base interactions energy: -355.533 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.831 local terms energy: -189.643502 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -42.582 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: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -651.890731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.890731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.090731 (E_RNA) where: Base-Base interactions energy: -344.635 where: short stacking energy: -147.440 Base-Backbone interact. energy: 0.612 local terms energy: -189.067567 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -35.419 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -617.657080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.657080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.657080 (E_RNA) where: Base-Base interactions energy: -334.493 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.612 local terms energy: -165.551812 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -24.123 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -922.323436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.323436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.923436 (E_RNA) where: Base-Base interactions energy: -542.787 where: short stacking energy: -220.119 Base-Backbone interact. energy: -0.905 local terms energy: -256.231148 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -63.997 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: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -905.470747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.470747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.670747 (E_RNA) where: Base-Base interactions energy: -516.442 where: short stacking energy: -231.105 Base-Backbone interact. energy: -0.511 local terms energy: -269.717068 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -72.062 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -847.230724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.230724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.630724 (E_RNA) where: Base-Base interactions energy: -482.071 where: short stacking energy: -207.401 Base-Backbone interact. energy: -0.555 local terms energy: -244.005014 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -788.386985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.386985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.586985 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -192.374 Base-Backbone interact. energy: -0.641 local terms energy: -235.862185 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -60.041 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -825.730087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.730087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.930087 (E_RNA) where: Base-Base interactions energy: -464.357 where: short stacking energy: -200.882 Base-Backbone interact. energy: -1.819 local terms energy: -240.754142 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -62.353 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -743.662310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.662310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.062310 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -181.353 Base-Backbone interact. energy: 0.976 local terms energy: -211.042268 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -49.732 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -673.062390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.062390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862390 (E_RNA) where: Base-Base interactions energy: -356.824 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.780 local terms energy: -200.259233 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -39.504 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -675.775318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.775318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.175318 (E_RNA) where: Base-Base interactions energy: -363.836 where: short stacking energy: -158.719 Base-Backbone interact. energy: 1.068 local terms energy: -192.406952 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -41.543 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: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -663.164291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.164291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.764291 (E_RNA) where: Base-Base interactions energy: -372.788 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.976 local terms energy: -167.000383 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -36.965 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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -577.760863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.560863 (E_RNA) where: Base-Base interactions energy: -297.427 where: short stacking energy: -125.211 Base-Backbone interact. energy: -1.887 local terms energy: -163.247027 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -19.911 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -937.457750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.457750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.057750 (E_RNA) where: Base-Base interactions energy: -567.260 where: short stacking energy: -224.640 Base-Backbone interact. energy: -0.551 local terms energy: -247.246444 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -67.907 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -895.826825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.826825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.426825 (E_RNA) where: Base-Base interactions energy: -511.921 where: short stacking energy: -226.221 Base-Backbone interact. energy: -0.104 local terms energy: -261.401660 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -74.992 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -859.500490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.500490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.100490 (E_RNA) where: Base-Base interactions energy: -503.344 where: short stacking energy: -202.112 Base-Backbone interact. energy: -3.449 local terms energy: -230.307559 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -60.976 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -841.008641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.008641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.408641 (E_RNA) where: Base-Base interactions energy: -491.011 where: short stacking energy: -187.335 Base-Backbone interact. energy: 3.522 local terms energy: -232.919667 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -58.772 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: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -794.573689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.573689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.773689 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -203.162 Base-Backbone interact. energy: 2.346 local terms energy: -239.566092 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -63.759 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: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -740.052460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.052460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.252460 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -168.954 Base-Backbone interact. energy: 1.457 local terms energy: -220.249932 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -676.197857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.197857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397857 (E_RNA) where: Base-Base interactions energy: -355.294 where: short stacking energy: -164.121 Base-Backbone interact. energy: 1.061 local terms energy: -203.165021 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -652.174612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.174612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.574612 (E_RNA) where: Base-Base interactions energy: -348.434 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.326 local terms energy: -182.814555 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -39.756 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -650.997635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.997635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.397635 (E_RNA) where: Base-Base interactions energy: -345.432 where: short stacking energy: -151.592 Base-Backbone interact. energy: -1.155 local terms energy: -183.809879 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -35.814 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: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -585.920192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.920192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.120192 (E_RNA) where: Base-Base interactions energy: -293.676 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.140 local terms energy: -191.304407 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -32.226 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: 386 Temperature: 0.900000 Total energy: -934.496289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.496289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.096289 (E_RNA) where: Base-Base interactions energy: -551.464 where: short stacking energy: -242.796 Base-Backbone interact. energy: -0.745 local terms energy: -259.887108 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -71.020 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -891.406430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.406430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.006430 (E_RNA) where: Base-Base interactions energy: -510.734 where: short stacking energy: -236.787 Base-Backbone interact. energy: -0.760 local terms energy: -257.512938 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -77.809 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -864.746754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.746754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.146754 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -219.883 Base-Backbone interact. energy: 2.002 local terms energy: -244.211776 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -839.806528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.806528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.006528 (E_RNA) where: Base-Base interactions energy: -475.838 where: short stacking energy: -212.129 Base-Backbone interact. energy: -0.357 local terms energy: -244.812210 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -69.646 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -779.220255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.220255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.620255 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -193.531 Base-Backbone interact. energy: -0.920 local terms energy: -222.668051 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -52.981 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: 386 Temperature: 1.150000 Total energy: -764.132187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.132187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.532187 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -190.314 Base-Backbone interact. energy: -0.394 local terms energy: -208.956479 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -55.656 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: 386 Temperature: 1.200000 Total energy: -674.201117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.201117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.201117 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -175.258 Base-Backbone interact. energy: 1.143 local terms energy: -195.998020 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -41.555 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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -670.106183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.106183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.706183 (E_RNA) where: Base-Base interactions energy: -349.908 where: short stacking energy: -157.733 Base-Backbone interact. energy: 0.555 local terms energy: -198.353085 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -39.797 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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -652.966892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.966892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.566892 (E_RNA) where: Base-Base interactions energy: -354.798 where: short stacking energy: -145.737 Base-Backbone interact. energy: -1.022 local terms energy: -174.746776 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -30.358 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -573.612960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.212960 (E_RNA) where: Base-Base interactions energy: -276.880 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.229 local terms energy: -192.104797 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -21.637 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -939.871643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.871643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.471643 (E_RNA) where: Base-Base interactions energy: -551.891 where: short stacking energy: -239.439 Base-Backbone interact. energy: -1.098 local terms energy: -264.482682 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -70.235 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -898.223148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.223148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.823148 (E_RNA) where: Base-Base interactions energy: -522.389 where: short stacking energy: -220.095 Base-Backbone interact. energy: -1.714 local terms energy: -251.720718 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -67.450 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -880.709002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.709002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.309002 (E_RNA) where: Base-Base interactions energy: -507.702 where: short stacking energy: -202.671 Base-Backbone interact. energy: -3.296 local terms energy: -247.311191 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -65.205 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: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -824.288617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.288617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.688617 (E_RNA) where: Base-Base interactions energy: -484.297 where: short stacking energy: -207.112 Base-Backbone interact. energy: 0.878 local terms energy: -220.270016 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -61.076 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -767.932761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.932761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.332761 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -201.375 Base-Backbone interact. energy: 1.800 local terms energy: -217.766789 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -56.926 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: 387 Temperature: 1.150000 Total energy: -717.797678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.797678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197678 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -182.924 Base-Backbone interact. energy: -0.975 local terms energy: -198.479385 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.927 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: 387 Temperature: 1.200000 Total energy: -675.635781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.635781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835781 (E_RNA) where: Base-Base interactions energy: -372.321 where: short stacking energy: -179.314 Base-Backbone interact. energy: -0.746 local terms energy: -183.769233 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -671.065500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.065500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.265500 (E_RNA) where: Base-Base interactions energy: -347.735 where: short stacking energy: -147.865 Base-Backbone interact. energy: -1.462 local terms energy: -203.068797 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -32.343 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: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -666.821649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.821649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821649 (E_RNA) where: Base-Base interactions energy: -344.049 where: short stacking energy: -147.584 Base-Backbone interact. energy: -1.870 local terms energy: -203.902163 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -43.034 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -569.771518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.771518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.771518 (E_RNA) where: Base-Base interactions energy: -304.786 where: short stacking energy: -136.067 Base-Backbone interact. energy: 0.084 local terms energy: -157.069509 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -26.197 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: 388 Temperature: 0.900000 Total energy: -928.857367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.857367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.457367 (E_RNA) where: Base-Base interactions energy: -550.937 where: short stacking energy: -239.950 Base-Backbone interact. energy: -1.349 local terms energy: -254.171663 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -70.534 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: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -908.972934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.972934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.572934 (E_RNA) where: Base-Base interactions energy: -526.139 where: short stacking energy: -240.245 Base-Backbone interact. energy: -0.838 local terms energy: -259.595783 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -77.892 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -888.685964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.685964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.285964 (E_RNA) where: Base-Base interactions energy: -524.650 where: short stacking energy: -213.749 Base-Backbone interact. energy: -0.789 local terms energy: -240.846234 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -68.746 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -857.046031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.046031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.446031 (E_RNA) where: Base-Base interactions energy: -507.072 where: short stacking energy: -218.206 Base-Backbone interact. energy: -0.237 local terms energy: -229.137774 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -62.280 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: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -756.225825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.225825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.825825 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -184.427 Base-Backbone interact. energy: -0.604 local terms energy: -205.527843 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -52.029 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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -733.766560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.766560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.166560 (E_RNA) where: Base-Base interactions energy: -411.905 where: short stacking energy: -170.365 Base-Backbone interact. energy: 0.121 local terms energy: -201.382383 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -53.208 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -679.955658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.955658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955658 (E_RNA) where: Base-Base interactions energy: -369.866 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.731 local terms energy: -192.358437 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -39.976 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -693.263482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.263482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863482 (E_RNA) where: Base-Base interactions energy: -368.235 where: short stacking energy: -153.363 Base-Backbone interact. energy: -2.688 local terms energy: -199.940291 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -46.740 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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -629.556979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.556979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.156979 (E_RNA) where: Base-Base interactions energy: -326.279 where: short stacking energy: -126.037 Base-Backbone interact. energy: 0.341 local terms energy: -181.218732 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -30.441 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -589.022161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.822161 (E_RNA) where: Base-Base interactions energy: -307.412 where: short stacking energy: -135.529 Base-Backbone interact. energy: -1.442 local terms energy: -173.967991 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -30.238 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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -926.041549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.041549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.641549 (E_RNA) where: Base-Base interactions energy: -562.277 where: short stacking energy: -226.308 Base-Backbone interact. energy: -1.044 local terms energy: -240.320677 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -67.555 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -898.562370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.562370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.962370 (E_RNA) where: Base-Base interactions energy: -517.984 where: short stacking energy: -237.645 Base-Backbone interact. energy: -0.675 local terms energy: -259.303697 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -77.473 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: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -886.396954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.396954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.796954 (E_RNA) where: Base-Base interactions energy: -517.682 where: short stacking energy: -220.647 Base-Backbone interact. energy: -1.728 local terms energy: -246.386271 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -860.423225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.423225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.223225 (E_RNA) where: Base-Base interactions energy: -513.899 where: short stacking energy: -219.858 Base-Backbone interact. energy: -0.306 local terms energy: -231.018464 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -733.582801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.582801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.782801 (E_RNA) where: Base-Base interactions energy: -405.363 where: short stacking energy: -183.299 Base-Backbone interact. energy: -2.096 local terms energy: -207.323989 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -47.044 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -728.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677003 (E_RNA) where: Base-Base interactions energy: -401.747 where: short stacking energy: -173.225 Base-Backbone interact. energy: 0.074 local terms energy: -206.003466 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -44.502 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -701.361507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.361507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961507 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.172 local terms energy: -211.943875 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -670.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578394 (E_RNA) where: Base-Base interactions energy: -368.699 where: short stacking energy: -164.014 Base-Backbone interact. energy: 0.435 local terms energy: -181.313550 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -32.510 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: 389 Temperature: 1.300000 Total energy: -679.545003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.545003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945003 (E_RNA) where: Base-Base interactions energy: -368.232 where: short stacking energy: -164.786 Base-Backbone interact. energy: 2.330 local terms energy: -193.042949 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -42.908 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -571.262095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.462095 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.750 local terms energy: -157.728856 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -17.467 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: 390 Temperature: 0.900000 Total energy: -926.842211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.842211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.442212 (E_RNA) where: Base-Base interactions energy: -566.601 where: short stacking energy: -228.796 Base-Backbone interact. energy: -0.761 local terms energy: -237.080370 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -66.688 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: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -879.654837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.654837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.254837 (E_RNA) where: Base-Base interactions energy: -506.803 where: short stacking energy: -223.931 Base-Backbone interact. energy: 0.084 local terms energy: -250.535808 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -67.262 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -891.881396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.881396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.081396 (E_RNA) where: Base-Base interactions energy: -529.620 where: short stacking energy: -219.861 Base-Backbone interact. energy: -1.633 local terms energy: -241.828932 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -843.353366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.353366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.753366 (E_RNA) where: Base-Base interactions energy: -485.230 where: short stacking energy: -203.685 Base-Backbone interact. energy: -0.961 local terms energy: -236.562381 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -61.055 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -748.126386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.126386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.526386 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -178.487 Base-Backbone interact. energy: 0.234 local terms energy: -228.720518 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -54.229 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -735.729354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.729354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.129354 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.500 local terms energy: -218.871109 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -52.932 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -701.453978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.453978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653978 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -149.999 Base-Backbone interact. energy: 1.552 local terms energy: -204.159021 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -702.042864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.042864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242864 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -141.488 Base-Backbone interact. energy: -1.270 local terms energy: -209.578372 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -46.575 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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -646.580855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.580855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.980855 (E_RNA) where: Base-Base interactions energy: -343.714 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.018 local terms energy: -182.249705 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -38.229 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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -556.802854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.202854 (E_RNA) where: Base-Base interactions energy: -294.427 where: short stacking energy: -105.412 Base-Backbone interact. energy: -0.445 local terms energy: -150.331032 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -9.105 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: 391 Temperature: 0.900000 Total energy: -932.949709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.949709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.549709 (E_RNA) where: Base-Base interactions energy: -556.536 where: short stacking energy: -237.650 Base-Backbone interact. energy: -1.390 local terms energy: -252.624466 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -70.289 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: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -902.937834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.937834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.537834 (E_RNA) where: Base-Base interactions energy: -543.286 where: short stacking energy: -222.014 Base-Backbone interact. energy: -1.621 local terms energy: -235.631091 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -61.669 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -902.381286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.381286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.981286 (E_RNA) where: Base-Base interactions energy: -531.952 where: short stacking energy: -227.110 Base-Backbone interact. energy: -2.692 local terms energy: -245.336491 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -77.068 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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -836.799640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.799640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.199640 (E_RNA) where: Base-Base interactions energy: -472.821 where: short stacking energy: -216.001 Base-Backbone interact. energy: -0.384 local terms energy: -242.995172 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -69.187 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -756.456225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.456225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.856225 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -183.516 Base-Backbone interact. energy: -0.817 local terms energy: -215.822015 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -49.968 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -722.059254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.059254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259254 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -181.097 Base-Backbone interact. energy: -1.537 local terms energy: -203.615812 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -678.807532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.807532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207532 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.458 local terms energy: -187.565341 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -697.548496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.548496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.948496 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -159.475 Base-Backbone interact. energy: 1.138 local terms energy: -196.778740 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -42.286 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: 391 Temperature: 1.300000 Total energy: -656.076387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.076387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.476387 (E_RNA) where: Base-Base interactions energy: -352.984 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.802 local terms energy: -181.690548 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -38.630 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -590.614387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.614387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.214387 (E_RNA) where: Base-Base interactions energy: -316.976 where: short stacking energy: -117.400 Base-Backbone interact. energy: -2.444 local terms energy: -157.793914 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -21.911 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: 392 Temperature: 0.900000 Total energy: -936.626234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.626234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.826234 (E_RNA) where: Base-Base interactions energy: -561.110 where: short stacking energy: -246.662 Base-Backbone interact. energy: -0.573 local terms energy: -256.142614 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -70.448 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -910.164172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.164172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.564172 (E_RNA) where: Base-Base interactions energy: -530.783 where: short stacking energy: -223.080 Base-Backbone interact. energy: 0.499 local terms energy: -259.280434 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -65.085 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: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -898.554184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.554184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.954184 (E_RNA) where: Base-Base interactions energy: -519.513 where: short stacking energy: -239.781 Base-Backbone interact. energy: 1.859 local terms energy: -260.299963 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -76.414 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -829.662096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.662096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.262096 (E_RNA) where: Base-Base interactions energy: -466.265 where: short stacking energy: -211.727 Base-Backbone interact. energy: -0.317 local terms energy: -240.680839 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -65.481 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -752.450832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.450832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.850832 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.296 local terms energy: -213.266870 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -50.874 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: 392 Temperature: 1.150000 Total energy: -748.044138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.044138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.044138 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -184.657 Base-Backbone interact. energy: -0.473 local terms energy: -221.594554 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -706.200177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.200177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800177 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -183.667 Base-Backbone interact. energy: -0.266 local terms energy: -196.276518 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -49.475 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: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -680.222979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.222979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622979 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.625 local terms energy: -184.074609 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -43.917 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: 392 Temperature: 1.300000 Total energy: -676.319683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.319683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.519683 (E_RNA) where: Base-Base interactions energy: -346.560 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.406 local terms energy: -210.553292 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -45.207 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -588.769733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.769733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.969733 (E_RNA) where: Base-Base interactions energy: -310.038 where: short stacking energy: -118.052 Base-Backbone interact. energy: -1.606 local terms energy: -167.325091 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -23.914 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: 393 Temperature: 0.900000 Total energy: -930.194546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.194546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.194546 (E_RNA) where: Base-Base interactions energy: -553.770 where: short stacking energy: -237.280 Base-Backbone interact. energy: -0.755 local terms energy: -258.669903 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -73.268 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -908.218072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.218072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.818072 (E_RNA) where: Base-Base interactions energy: -538.176 where: short stacking energy: -216.644 Base-Backbone interact. energy: -0.924 local terms energy: -246.718443 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -63.029 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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -882.623595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.623595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.823595 (E_RNA) where: Base-Base interactions energy: -519.318 where: short stacking energy: -224.925 Base-Backbone interact. energy: -0.296 local terms energy: -244.209839 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -796.718920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.718920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.318920 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -188.768 Base-Backbone interact. energy: -2.327 local terms energy: -228.673443 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -54.207 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -769.890569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.890569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.490569 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -183.570 Base-Backbone interact. energy: -1.585 local terms energy: -211.066193 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -47.242 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -745.706585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.706585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.306585 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -181.142 Base-Backbone interact. energy: -0.603 local terms energy: -213.483847 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -48.135 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: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -691.115268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.115268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.715268 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.340 local terms energy: -213.224411 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -52.931 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -703.191876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.191876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.791876 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.976 local terms energy: -204.346708 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -43.171 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: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -668.992542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.992542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392542 (E_RNA) where: Base-Base interactions energy: -361.652 where: short stacking energy: -141.096 Base-Backbone interact. energy: 0.021 local terms energy: -186.761521 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -32.688 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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -577.043516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.243516 (E_RNA) where: Base-Base interactions energy: -291.641 where: short stacking energy: -134.661 Base-Backbone interact. energy: 2.506 local terms energy: -178.108213 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -29.180 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -925.513997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.513997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.113997 (E_RNA) where: Base-Base interactions energy: -553.100 where: short stacking energy: -231.090 Base-Backbone interact. energy: -1.009 local terms energy: -249.005435 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -68.730 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: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -927.737093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.737093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.137093 (E_RNA) where: Base-Base interactions energy: -548.591 where: short stacking energy: -240.146 Base-Backbone interact. energy: 2.193 local terms energy: -260.738489 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -75.985 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: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -900.076853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.076853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.276853 (E_RNA) where: Base-Base interactions energy: -531.425 where: short stacking energy: -233.530 Base-Backbone interact. energy: 0.089 local terms energy: -249.940840 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -69.598 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -813.451302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.451302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.651303 (E_RNA) where: Base-Base interactions energy: -459.783 where: short stacking energy: -202.753 Base-Backbone interact. energy: -0.109 local terms energy: -234.759577 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -61.563 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -725.815229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.815229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415229 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -185.040 Base-Backbone interact. energy: -0.424 local terms energy: -203.799179 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -47.206 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -748.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.324452 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -167.276 Base-Backbone interact. energy: 0.304 local terms energy: -209.594079 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -44.934 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -744.403315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.403315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.803315 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.585 local terms energy: -227.678514 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -676.278121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.278121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.678121 (E_RNA) where: Base-Base interactions energy: -349.136 where: short stacking energy: -154.810 Base-Backbone interact. energy: 0.289 local terms energy: -206.830666 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -39.656 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -687.409018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.409018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409018 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.464 local terms energy: -197.120675 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -50.289 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: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -562.009872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.009872 (E_RNA) where: Base-Base interactions energy: -282.311 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.458 local terms energy: -171.240699 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -20.163 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -928.800117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.800117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.000117 (E_RNA) where: Base-Base interactions energy: -544.830 where: short stacking energy: -238.315 Base-Backbone interact. energy: -0.610 local terms energy: -264.560360 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -69.979 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: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -920.055245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.055245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.655245 (E_RNA) where: Base-Base interactions energy: -548.367 where: short stacking energy: -248.858 Base-Backbone interact. energy: 0.705 local terms energy: -249.993108 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -75.671 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -887.511691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.511691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.311691 (E_RNA) where: Base-Base interactions energy: -512.621 where: short stacking energy: -233.167 Base-Backbone interact. energy: -1.137 local terms energy: -258.554108 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -66.241 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: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -820.130701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.130701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.530701 (E_RNA) where: Base-Base interactions energy: -469.887 where: short stacking energy: -189.347 Base-Backbone interact. energy: -1.529 local terms energy: -228.114840 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -54.597 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -731.855346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.855346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055346 (E_RNA) where: Base-Base interactions energy: -387.199 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.497 local terms energy: -225.360187 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -43.424 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: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -754.644560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.644560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.244560 (E_RNA) where: Base-Base interactions energy: -426.248 where: short stacking energy: -186.577 Base-Backbone interact. energy: -0.658 local terms energy: -205.337831 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -53.053 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: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -705.036106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.036106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036106 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -168.669 Base-Backbone interact. energy: 0.276 local terms energy: -208.576406 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -56.834 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -694.803650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.803650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803650 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.370 local terms energy: -184.085081 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -41.002 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -635.904217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.904217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.304217 (E_RNA) where: Base-Base interactions energy: -346.133 where: short stacking energy: -148.443 Base-Backbone interact. energy: 0.061 local terms energy: -169.232397 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -31.119 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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -583.226353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.026353 (E_RNA) where: Base-Base interactions energy: -297.476 where: short stacking energy: -133.577 Base-Backbone interact. energy: -0.859 local terms energy: -178.691941 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -29.588 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: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -937.303055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.303055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.903055 (E_RNA) where: Base-Base interactions energy: -550.169 where: short stacking energy: -226.353 Base-Backbone interact. energy: -1.991 local terms energy: -262.743857 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -67.245 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: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -906.702952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.702952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.302952 (E_RNA) where: Base-Base interactions energy: -538.206 where: short stacking energy: -224.318 Base-Backbone interact. energy: -0.754 local terms energy: -245.343881 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -65.146 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -880.751054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.751054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.351054 (E_RNA) where: Base-Base interactions energy: -500.362 where: short stacking energy: -237.073 Base-Backbone interact. energy: -0.306 local terms energy: -257.682701 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -74.940 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -827.837734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.837734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.837734 (E_RNA) where: Base-Base interactions energy: -461.743 where: short stacking energy: -203.018 Base-Backbone interact. energy: -2.130 local terms energy: -246.964370 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -772.961943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.961943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.361943 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -192.917 Base-Backbone interact. energy: 0.060 local terms energy: -228.732264 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -59.891 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: 396 Temperature: 1.150000 Total energy: -704.108685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.108685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108685 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -184.744 Base-Backbone interact. energy: -0.776 local terms energy: -204.363837 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -734.620285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.620285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.220285 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.431 local terms energy: -220.266985 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -58.491 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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -733.501066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.501066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.901066 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.751 local terms energy: -205.466085 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -46.459 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -658.641043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.641043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641043 (E_RNA) where: Base-Base interactions energy: -351.094 where: short stacking energy: -161.384 Base-Backbone interact. energy: 1.563 local terms energy: -192.110392 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -38.125 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -563.451005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.451005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.451005 (E_RNA) where: Base-Base interactions energy: -288.321 where: short stacking energy: -116.017 Base-Backbone interact. energy: -1.379 local terms energy: -165.750498 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -28.169 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -908.684652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.684652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.084652 (E_RNA) where: Base-Base interactions energy: -529.849 where: short stacking energy: -227.852 Base-Backbone interact. energy: -1.093 local terms energy: -257.143287 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -67.027 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -917.232026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.232026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.832026 (E_RNA) where: Base-Base interactions energy: -546.942 where: short stacking energy: -243.320 Base-Backbone interact. energy: 0.805 local terms energy: -248.694528 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -65.851 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -872.806029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.806029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.206029 (E_RNA) where: Base-Base interactions energy: -500.890 where: short stacking energy: -233.692 Base-Backbone interact. energy: 0.866 local terms energy: -252.182755 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -71.412 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -834.931253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.931253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.331253 (E_RNA) where: Base-Base interactions energy: -479.329 where: short stacking energy: -208.899 Base-Backbone interact. energy: 3.252 local terms energy: -238.254771 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -60.521 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -783.790310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.790310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.190310 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -186.161 Base-Backbone interact. energy: -0.657 local terms energy: -235.138671 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -59.791 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: 397 Temperature: 1.150000 Total energy: -717.308337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.308337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508337 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -184.138 Base-Backbone interact. energy: -0.537 local terms energy: -206.063007 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -707.280635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.280635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480635 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.583 local terms energy: -198.370424 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -741.831740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.831740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.031740 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.868 local terms energy: -201.906846 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -45.899 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -654.967744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.967744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.567744 (E_RNA) where: Base-Base interactions energy: -345.358 where: short stacking energy: -138.944 Base-Backbone interact. energy: 0.359 local terms energy: -187.568581 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -33.587 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -591.942638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.142638 (E_RNA) where: Base-Base interactions energy: -306.410 where: short stacking energy: -114.769 Base-Backbone interact. energy: 0.278 local terms energy: -167.011077 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -29.179 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -938.285182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.285182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.885182 (E_RNA) where: Base-Base interactions energy: -561.889 where: short stacking energy: -247.214 Base-Backbone interact. energy: -0.908 local terms energy: -253.088529 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -69.292 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -919.472896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.472896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.072896 (E_RNA) where: Base-Base interactions energy: -539.879 where: short stacking energy: -231.072 Base-Backbone interact. energy: -0.111 local terms energy: -257.082530 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -71.588 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -868.917074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.917074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.117074 (E_RNA) where: Base-Base interactions energy: -504.357 where: short stacking energy: -243.028 Base-Backbone interact. energy: 2.743 local terms energy: -248.503245 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -73.192 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -846.056319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.056319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.656319 (E_RNA) where: Base-Base interactions energy: -484.058 where: short stacking energy: -210.322 Base-Backbone interact. energy: -0.190 local terms energy: -239.408343 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -69.676 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -797.161050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.161050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.561050 (E_RNA) where: Base-Base interactions energy: -457.481 where: short stacking energy: -200.276 Base-Backbone interact. energy: 1.086 local terms energy: -220.165770 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -58.279 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: 398 Temperature: 1.150000 Total energy: -712.889039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.889039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089039 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -186.528 Base-Backbone interact. energy: -0.544 local terms energy: -203.970261 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -730.259381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.259381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.659381 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.117 local terms energy: -196.954213 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -662.223232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.223232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.223232 (E_RNA) where: Base-Base interactions energy: -356.076 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.495 local terms energy: -188.652342 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -28.120 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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -649.423259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.423259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.223259 (E_RNA) where: Base-Base interactions energy: -350.815 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.420 local terms energy: -182.987407 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -31.297 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -552.884889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.884889 (E_RNA) where: Base-Base interactions energy: -284.049 where: short stacking energy: -116.603 Base-Backbone interact. energy: 0.476 local terms energy: -161.311366 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -22.686 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: 399 Temperature: 0.900000 Total energy: -931.465864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.465864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.865864 (E_RNA) where: Base-Base interactions energy: -554.519 where: short stacking energy: -232.020 Base-Backbone interact. energy: -1.201 local terms energy: -255.145343 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -72.467 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -908.492759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.492759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.092759 (E_RNA) where: Base-Base interactions energy: -536.736 where: short stacking energy: -226.601 Base-Backbone interact. energy: -1.870 local terms energy: -247.486798 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -72.725 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -874.564819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.564819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.964819 (E_RNA) where: Base-Base interactions energy: -513.339 where: short stacking energy: -241.078 Base-Backbone interact. energy: 1.367 local terms energy: -241.993490 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -828.767247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.767247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.567247 (E_RNA) where: Base-Base interactions energy: -460.137 where: short stacking energy: -219.084 Base-Backbone interact. energy: -0.644 local terms energy: -252.786242 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -843.642018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.642018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.242018 (E_RNA) where: Base-Base interactions energy: -484.109 where: short stacking energy: -198.852 Base-Backbone interact. energy: 0.210 local terms energy: -237.342518 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -68.318 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: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -757.793798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.793798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.393798 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -184.408 Base-Backbone interact. energy: -0.148 local terms energy: -211.345636 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -42.321 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -675.272249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.272249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.672249 (E_RNA) where: Base-Base interactions energy: -355.726 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.432 local terms energy: -198.513734 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -672.903640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.903640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503640 (E_RNA) where: Base-Base interactions energy: -359.701 where: short stacking energy: -152.334 Base-Backbone interact. energy: 2.309 local terms energy: -193.111187 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -39.091 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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -621.185439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.185439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.785439 (E_RNA) where: Base-Base interactions energy: -314.043 where: short stacking energy: -135.302 Base-Backbone interact. energy: -0.893 local terms energy: -183.848903 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -29.945 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: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -582.160184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.360184 (E_RNA) where: Base-Base interactions energy: -301.616 where: short stacking energy: -125.666 Base-Backbone interact. energy: -1.229 local terms energy: -169.515500 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -17.012 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: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -929.002828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.002828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.602828 (E_RNA) where: Base-Base interactions energy: -545.743 where: short stacking energy: -240.535 Base-Backbone interact. energy: -1.084 local terms energy: -259.775352 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -70.188 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: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -930.189975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.189975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.389975 (E_RNA) where: Base-Base interactions energy: -550.430 where: short stacking energy: -234.431 Base-Backbone interact. energy: -0.800 local terms energy: -260.160566 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -73.419 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -876.169543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.169543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.769543 (E_RNA) where: Base-Base interactions energy: -499.246 where: short stacking energy: -219.965 Base-Backbone interact. energy: 0.058 local terms energy: -254.581323 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -69.430 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -807.074069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.074069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.074069 (E_RNA) where: Base-Base interactions energy: -458.046 where: short stacking energy: -212.817 Base-Backbone interact. energy: -0.091 local terms energy: -231.937274 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -61.568 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -870.353401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.353401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.953401 (E_RNA) where: Base-Base interactions energy: -506.601 where: short stacking energy: -207.957 Base-Backbone interact. energy: -1.431 local terms energy: -239.921279 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -67.166 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -757.698169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.698169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.698169 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -176.858 Base-Backbone interact. energy: -0.686 local terms energy: -195.705996 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -685.391223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.391223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791223 (E_RNA) where: Base-Base interactions energy: -357.564 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.662 local terms energy: -206.565253 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -670.882645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.882645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.482645 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.252 local terms energy: -179.110401 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -42.737 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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -676.080150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.080150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080150 (E_RNA) where: Base-Base interactions energy: -370.404 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.099 local terms energy: -188.576996 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -32.742 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -577.884694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.684694 (E_RNA) where: Base-Base interactions energy: -297.626 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.227 local terms energy: -164.831400 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -21.046 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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -929.474294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.474294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.074294 (E_RNA) where: Base-Base interactions energy: -549.233 where: short stacking energy: -242.581 Base-Backbone interact. energy: -0.800 local terms energy: -257.041443 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -72.196 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: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -895.999879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.999879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.599879 (E_RNA) where: Base-Base interactions energy: -527.104 where: short stacking energy: -213.439 Base-Backbone interact. energy: 5.613 local terms energy: -252.109628 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -62.840 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -879.556391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.556391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.956391 (E_RNA) where: Base-Base interactions energy: -507.853 where: short stacking energy: -221.483 Base-Backbone interact. energy: -0.601 local terms energy: -250.502227 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -880.288859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.288859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.688859 (E_RNA) where: Base-Base interactions energy: -517.470 where: short stacking energy: -222.750 Base-Backbone interact. energy: -0.733 local terms energy: -241.486599 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -74.013 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -772.664620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.664620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.264620 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -185.383 Base-Backbone interact. energy: -0.520 local terms energy: -225.557175 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -55.968 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -787.157128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.157128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.557128 (E_RNA) where: Base-Base interactions energy: -451.999 where: short stacking energy: -184.115 Base-Backbone interact. energy: 1.144 local terms energy: -215.702121 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -54.106 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -685.527668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.527668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127668 (E_RNA) where: Base-Base interactions energy: -360.700 where: short stacking energy: -163.125 Base-Backbone interact. energy: 0.743 local terms energy: -203.170278 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -42.549 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -680.901450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.901450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301450 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -153.222 Base-Backbone interact. energy: 1.897 local terms energy: -209.555031 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -48.551 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -642.565130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.565130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565130 (E_RNA) where: Base-Base interactions energy: -338.198 where: short stacking energy: -134.828 Base-Backbone interact. energy: -1.692 local terms energy: -185.674983 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -35.744 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -631.114597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.114597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314597 (E_RNA) where: Base-Base interactions energy: -352.053 where: short stacking energy: -145.527 Base-Backbone interact. energy: 2.430 local terms energy: -171.691715 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -43.158 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: 402 Temperature: 0.900000 Total energy: -928.849318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.849318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.249318 (E_RNA) where: Base-Base interactions energy: -555.965 where: short stacking energy: -229.300 Base-Backbone interact. energy: -1.085 local terms energy: -251.199978 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -64.541 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -908.715416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.715416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.115416 (E_RNA) where: Base-Base interactions energy: -538.844 where: short stacking energy: -239.199 Base-Backbone interact. energy: -0.417 local terms energy: -248.854478 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -70.746 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: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -861.563544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.563544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.163544 (E_RNA) where: Base-Base interactions energy: -503.632 where: short stacking energy: -212.420 Base-Backbone interact. energy: -0.492 local terms energy: -235.039917 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -68.796 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -870.990219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.990219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.590219 (E_RNA) where: Base-Base interactions energy: -515.431 where: short stacking energy: -204.400 Base-Backbone interact. energy: 1.929 local terms energy: -235.088087 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -68.475 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -785.912768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.912768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.112768 (E_RNA) where: Base-Base interactions energy: -461.065 where: short stacking energy: -187.982 Base-Backbone interact. energy: 4.113 local terms energy: -210.160089 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -52.201 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -729.401043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.401043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.201043 (E_RNA) where: Base-Base interactions energy: -379.632 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.296 local terms energy: -234.273901 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -713.273767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.273767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673767 (E_RNA) where: Base-Base interactions energy: -396.063 where: short stacking energy: -167.439 Base-Backbone interact. energy: 0.075 local terms energy: -196.686308 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -672.403747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.403747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.803747 (E_RNA) where: Base-Base interactions energy: -380.938 where: short stacking energy: -152.838 Base-Backbone interact. energy: -1.868 local terms energy: -168.997921 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -44.677 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -638.315282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.315282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.915282 (E_RNA) where: Base-Base interactions energy: -334.714 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.179 local terms energy: -181.022163 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -29.800 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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -626.017612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.017612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.617612 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -131.176 Base-Backbone interact. energy: 1.116 local terms energy: -174.513786 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -36.023 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: 403 Temperature: 0.900000 Total energy: -941.988026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.988026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.388026 (E_RNA) where: Base-Base interactions energy: -553.908 where: short stacking energy: -236.638 Base-Backbone interact. energy: -0.554 local terms energy: -266.926551 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -71.232 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -904.295109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.295109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.695109 (E_RNA) where: Base-Base interactions energy: -526.086 where: short stacking energy: -237.387 Base-Backbone interact. energy: -2.756 local terms energy: -254.852265 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -68.815 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -843.641096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.641096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.841096 (E_RNA) where: Base-Base interactions energy: -488.494 where: short stacking energy: -227.064 Base-Backbone interact. energy: -1.134 local terms energy: -235.212327 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -71.949 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -863.287614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.287614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.887614 (E_RNA) where: Base-Base interactions energy: -507.119 where: short stacking energy: -215.140 Base-Backbone interact. energy: -1.020 local terms energy: -232.748375 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -68.938 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: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -798.649754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.649754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.849754 (E_RNA) where: Base-Base interactions energy: -460.216 where: short stacking energy: -184.376 Base-Backbone interact. energy: -1.543 local terms energy: -218.090925 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -51.631 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: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -747.743048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.743048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.343048 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -188.037 Base-Backbone interact. energy: -1.033 local terms energy: -205.478151 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -46.834 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -681.505535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.505535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905535 (E_RNA) where: Base-Base interactions energy: -365.943 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.940 local terms energy: -194.022221 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -694.396466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.396466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996466 (E_RNA) where: Base-Base interactions energy: -350.424 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.682 local terms energy: -220.889981 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -43.894 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: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -639.106426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.106426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.906426 (E_RNA) where: Base-Base interactions energy: -344.483 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.294 local terms energy: -179.129806 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -36.220 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: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -606.618835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.618835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.818835 (E_RNA) where: Base-Base interactions energy: -343.586 where: short stacking energy: -136.279 Base-Backbone interact. energy: 1.676 local terms energy: -154.908061 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -34.608 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: 404 Temperature: 0.900000 Total energy: -936.837463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.837463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.437463 (E_RNA) where: Base-Base interactions energy: -550.132 where: short stacking energy: -240.351 Base-Backbone interact. energy: -0.440 local terms energy: -263.865317 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -73.303 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: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -899.293069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.293069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.893069 (E_RNA) where: Base-Base interactions energy: -533.525 where: short stacking energy: -230.232 Base-Backbone interact. energy: -0.225 local terms energy: -243.142906 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -68.305 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -883.529658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.529658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.729658 (E_RNA) where: Base-Base interactions energy: -511.161 where: short stacking energy: -201.218 Base-Backbone interact. energy: -0.692 local terms energy: -252.877434 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -835.472459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.472459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.072459 (E_RNA) where: Base-Base interactions energy: -474.527 where: short stacking energy: -190.299 Base-Backbone interact. energy: 0.196 local terms energy: -238.741534 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -52.649 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -817.655243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.655243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.055243 (E_RNA) where: Base-Base interactions energy: -461.805 where: short stacking energy: -195.526 Base-Backbone interact. energy: -0.009 local terms energy: -235.240849 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -57.280 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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -746.251568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.251568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.851568 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.557 local terms energy: -201.848925 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -44.322 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: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -690.795517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.795517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.995517 (E_RNA) where: Base-Base interactions energy: -376.409 where: short stacking energy: -161.070 Base-Backbone interact. energy: -1.233 local terms energy: -194.353087 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -651.873483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.873483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.873483 (E_RNA) where: Base-Base interactions energy: -348.994 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.142 local terms energy: -185.737174 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -33.779 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -657.406507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.406507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406507 (E_RNA) where: Base-Base interactions energy: -351.978 where: short stacking energy: -152.852 Base-Backbone interact. energy: 0.310 local terms energy: -188.737872 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -44.317 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -603.559598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.759598 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.506 local terms energy: -174.312705 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -30.921 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: 405 Temperature: 0.900000 Total energy: -944.957821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.957821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.357821 (E_RNA) where: Base-Base interactions energy: -554.380 where: short stacking energy: -238.784 Base-Backbone interact. energy: -0.977 local terms energy: -269.000515 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -78.063 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: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -898.590689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.590689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.190689 (E_RNA) where: Base-Base interactions energy: -518.151 where: short stacking energy: -222.331 Base-Backbone interact. energy: -0.426 local terms energy: -257.613966 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -68.193 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -895.321851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.321851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.721851 (E_RNA) where: Base-Base interactions energy: -520.411 where: short stacking energy: -217.150 Base-Backbone interact. energy: -0.508 local terms energy: -253.802224 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -831.036638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.036638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.436638 (E_RNA) where: Base-Base interactions energy: -478.079 where: short stacking energy: -204.650 Base-Backbone interact. energy: 0.880 local terms energy: -233.237647 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -56.911 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -810.869138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.869138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.069138 (E_RNA) where: Base-Base interactions energy: -456.991 where: short stacking energy: -184.983 Base-Backbone interact. energy: -2.552 local terms energy: -232.526643 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -56.022 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -754.444335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.444335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.244335 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -186.443 Base-Backbone interact. energy: 1.409 local terms energy: -218.207599 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -696.503816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.503816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903816 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -166.383 Base-Backbone interact. energy: 1.187 local terms energy: -185.605934 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -670.228751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.228751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.428751 (E_RNA) where: Base-Base interactions energy: -359.425 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.598 local terms energy: -191.405744 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -45.496 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -646.142103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.142103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342103 (E_RNA) where: Base-Base interactions energy: -347.739 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.438 local terms energy: -179.164973 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -580.698848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.898848 (E_RNA) where: Base-Base interactions energy: -336.162 where: short stacking energy: -132.907 Base-Backbone interact. energy: 1.440 local terms energy: -136.176920 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -22.060 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: 406 Temperature: 0.900000 Total energy: -947.076057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.076057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.476057 (E_RNA) where: Base-Base interactions energy: -566.454 where: short stacking energy: -236.778 Base-Backbone interact. energy: -0.646 local terms energy: -259.376179 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -73.241 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -897.396743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.396743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.996743 (E_RNA) where: Base-Base interactions energy: -519.748 where: short stacking energy: -224.110 Base-Backbone interact. energy: -0.403 local terms energy: -254.846119 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -66.415 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -910.335222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.335222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.735222 (E_RNA) where: Base-Base interactions energy: -523.128 where: short stacking energy: -212.068 Base-Backbone interact. energy: -1.349 local terms energy: -265.257492 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -70.031 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -816.315455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.315455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.915455 (E_RNA) where: Base-Base interactions energy: -452.988 where: short stacking energy: -206.075 Base-Backbone interact. energy: -1.255 local terms energy: -239.672235 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -57.146 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: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -841.377087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.377087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.777087 (E_RNA) where: Base-Base interactions energy: -492.870 where: short stacking energy: -199.507 Base-Backbone interact. energy: 1.326 local terms energy: -229.233624 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -63.551 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: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -763.357413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.357413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.757413 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -183.851 Base-Backbone interact. energy: -0.921 local terms energy: -226.038070 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -56.131 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -700.550022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.550022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150022 (E_RNA) where: Base-Base interactions energy: -366.393 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.926 local terms energy: -210.831128 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -34.102 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -674.012245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.012245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412245 (E_RNA) where: Base-Base interactions energy: -362.504 where: short stacking energy: -139.907 Base-Backbone interact. energy: -0.639 local terms energy: -190.268545 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -663.712773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.712773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.112773 (E_RNA) where: Base-Base interactions energy: -354.745 where: short stacking energy: -144.964 Base-Backbone interact. energy: 1.958 local terms energy: -190.326560 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -32.093 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: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -552.265469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.265469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865469 (E_RNA) where: Base-Base interactions energy: -296.121 where: short stacking energy: -118.477 Base-Backbone interact. energy: -1.848 local terms energy: -140.896172 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -15.890 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: 407 Temperature: 0.900000 Total energy: -955.526335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.526335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.526335 (E_RNA) where: Base-Base interactions energy: -569.702 where: short stacking energy: -231.095 Base-Backbone interact. energy: -0.653 local terms energy: -268.171985 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -72.468 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: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -905.441950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.441950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.841950 (E_RNA) where: Base-Base interactions energy: -537.816 where: short stacking energy: -233.922 Base-Backbone interact. energy: -0.263 local terms energy: -246.762724 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -72.200 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -910.122902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.122902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.722902 (E_RNA) where: Base-Base interactions energy: -530.458 where: short stacking energy: -221.256 Base-Backbone interact. energy: -0.229 local terms energy: -257.035821 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -77.268 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -859.354588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.354588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.954588 (E_RNA) where: Base-Base interactions energy: -500.052 where: short stacking energy: -222.657 Base-Backbone interact. energy: 0.417 local terms energy: -237.318784 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -67.467 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: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -777.611968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.611968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.011968 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -187.586 Base-Backbone interact. energy: -0.609 local terms energy: -209.760640 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -45.520 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -777.956918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.956918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.356918 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -189.568 Base-Backbone interact. energy: -0.103 local terms energy: -220.443615 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -56.109 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -695.377449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.377449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977449 (E_RNA) where: Base-Base interactions energy: -372.186 where: short stacking energy: -165.820 Base-Backbone interact. energy: -1.181 local terms energy: -199.610542 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -45.648 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: 407 Temperature: 1.250000 Total energy: -704.976088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.976088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976088 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.486 local terms energy: -203.509149 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -47.101 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: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -634.579639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.579639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.979639 (E_RNA) where: Base-Base interactions energy: -330.378 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.030 local terms energy: -183.571400 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -36.810 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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -579.699123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.499123 (E_RNA) where: Base-Base interactions energy: -301.651 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.458 local terms energy: -162.389531 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -30.275 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -943.539239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.539239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.739239 (E_RNA) where: Base-Base interactions energy: -566.639 where: short stacking energy: -247.637 Base-Backbone interact. energy: 0.059 local terms energy: -258.159189 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -64.668 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -907.672818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.672818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.072818 (E_RNA) where: Base-Base interactions energy: -537.775 where: short stacking energy: -225.285 Base-Backbone interact. energy: 0.252 local terms energy: -249.549866 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -62.383 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: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -878.500272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.500272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.100272 (E_RNA) where: Base-Base interactions energy: -502.293 where: short stacking energy: -220.333 Base-Backbone interact. energy: -0.003 local terms energy: -253.803618 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -65.727 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -843.734703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.734703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.934703 (E_RNA) where: Base-Base interactions energy: -493.145 where: short stacking energy: -217.612 Base-Backbone interact. energy: -1.936 local terms energy: -229.854328 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -67.249 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -803.960754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.960754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.560754 (E_RNA) where: Base-Base interactions energy: -448.548 where: short stacking energy: -177.417 Base-Backbone interact. energy: -1.306 local terms energy: -231.706148 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -53.415 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -766.882988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.882988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.282988 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -169.662 Base-Backbone interact. energy: -1.022 local terms energy: -232.998357 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -55.548 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -695.975602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.975602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375602 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -169.547 Base-Backbone interact. energy: 3.240 local terms energy: -181.978870 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -662.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.019171 (E_RNA) where: Base-Base interactions energy: -343.980 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.440 local terms energy: -195.599008 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -34.478 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -655.322430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.322430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722430 (E_RNA) where: Base-Base interactions energy: -357.291 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.733 local terms energy: -185.698083 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -35.274 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -577.298456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.898456 (E_RNA) where: Base-Base interactions energy: -310.656 where: short stacking energy: -123.213 Base-Backbone interact. energy: -1.160 local terms energy: -152.081746 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -13.715 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: 409 Temperature: 0.900000 Total energy: -942.576376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.576376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.176376 (E_RNA) where: Base-Base interactions energy: -564.644 where: short stacking energy: -211.625 Base-Backbone interact. energy: -1.196 local terms energy: -254.336909 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -68.545 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: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -910.242290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.242290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.842290 (E_RNA) where: Base-Base interactions energy: -538.421 where: short stacking energy: -220.006 Base-Backbone interact. energy: -1.740 local terms energy: -247.681237 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -61.442 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -876.504238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.504238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.104238 (E_RNA) where: Base-Base interactions energy: -509.183 where: short stacking energy: -218.306 Base-Backbone interact. energy: -1.281 local terms energy: -243.640183 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -70.201 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -876.746725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.746725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.346725 (E_RNA) where: Base-Base interactions energy: -506.034 where: short stacking energy: -226.683 Base-Backbone interact. energy: -0.864 local terms energy: -247.448741 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -74.415 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: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -812.749189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.749189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.349189 (E_RNA) where: Base-Base interactions energy: -456.047 where: short stacking energy: -190.072 Base-Backbone interact. energy: 0.365 local terms energy: -234.666930 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -58.344 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -740.389421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.389421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.789421 (E_RNA) where: Base-Base interactions energy: -409.854 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.765 local terms energy: -209.170608 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -47.470 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: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -687.950172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.950172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.150172 (E_RNA) where: Base-Base interactions energy: -382.478 where: short stacking energy: -154.542 Base-Backbone interact. energy: 2.027 local terms energy: -188.699041 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -673.849398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.849398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.249398 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -164.757 Base-Backbone interact. energy: 1.968 local terms energy: -190.178261 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -45.912 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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -627.804567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.804567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.204567 (E_RNA) where: Base-Base interactions energy: -327.434 where: short stacking energy: -140.773 Base-Backbone interact. energy: 2.706 local terms energy: -182.476915 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -36.080 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -621.472180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.472180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.872180 (E_RNA) where: Base-Base interactions energy: -326.323 where: short stacking energy: -128.702 Base-Backbone interact. energy: -2.198 local terms energy: -172.351304 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -32.263 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -953.797248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.797248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.397248 (E_RNA) where: Base-Base interactions energy: -574.859 where: short stacking energy: -240.100 Base-Backbone interact. energy: -1.828 local terms energy: -254.709945 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -71.533 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -909.171835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.171835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.571835 (E_RNA) where: Base-Base interactions energy: -540.579 where: short stacking energy: -234.374 Base-Backbone interact. energy: -0.847 local terms energy: -247.145693 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -66.371 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: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -891.248219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.248219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.848219 (E_RNA) where: Base-Base interactions energy: -526.479 where: short stacking energy: -215.881 Base-Backbone interact. energy: -0.755 local terms energy: -241.613386 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -73.813 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -869.623212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.623212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.023212 (E_RNA) where: Base-Base interactions energy: -515.431 where: short stacking energy: -224.805 Base-Backbone interact. energy: -0.620 local terms energy: -232.972452 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -73.415 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -780.406372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.406372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.006372 (E_RNA) where: Base-Base interactions energy: -457.699 where: short stacking energy: -183.102 Base-Backbone interact. energy: -1.027 local terms energy: -199.281236 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -52.574 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: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -802.184125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.184125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.384125 (E_RNA) where: Base-Base interactions energy: -455.213 where: short stacking energy: -191.355 Base-Backbone interact. energy: 2.184 local terms energy: -230.354444 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -56.386 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -683.314982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.314982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.714982 (E_RNA) where: Base-Base interactions energy: -360.547 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.506 local terms energy: -201.661615 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -667.495453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.495453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.095453 (E_RNA) where: Base-Base interactions energy: -336.212 where: short stacking energy: -139.280 Base-Backbone interact. energy: 0.952 local terms energy: -209.835532 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -35.679 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -618.854276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.854276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.454276 (E_RNA) where: Base-Base interactions energy: -323.108 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.416 local terms energy: -172.930932 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -34.502 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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -602.599692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.399692 (E_RNA) where: Base-Base interactions energy: -312.940 where: short stacking energy: -140.613 Base-Backbone interact. energy: 2.516 local terms energy: -176.975436 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -35.237 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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -942.802580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.802580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.402580 (E_RNA) where: Base-Base interactions energy: -557.331 where: short stacking energy: -238.843 Base-Backbone interact. energy: -0.569 local terms energy: -262.503187 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -68.078 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -901.961400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.961400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.361400 (E_RNA) where: Base-Base interactions energy: -530.436 where: short stacking energy: -223.969 Base-Backbone interact. energy: -1.016 local terms energy: -249.909152 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -67.591 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: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -871.044373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.044373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.444373 (E_RNA) where: Base-Base interactions energy: -510.832 where: short stacking energy: -223.915 Base-Backbone interact. energy: -1.116 local terms energy: -238.495694 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -827.682403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.682403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.282403 (E_RNA) where: Base-Base interactions energy: -470.560 where: short stacking energy: -195.603 Base-Backbone interact. energy: -0.659 local terms energy: -234.064307 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -59.103 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -853.622702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.622702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.222702 (E_RNA) where: Base-Base interactions energy: -482.095 where: short stacking energy: -210.773 Base-Backbone interact. energy: -2.598 local terms energy: -246.528797 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -68.123 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -824.499633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.499633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.899633 (E_RNA) where: Base-Base interactions energy: -461.095 where: short stacking energy: -199.569 Base-Backbone interact. energy: -2.214 local terms energy: -240.590139 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -61.752 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: 411 Temperature: 1.200000 Total energy: -676.871524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.871524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.271524 (E_RNA) where: Base-Base interactions energy: -357.130 where: short stacking energy: -154.105 Base-Backbone interact. energy: 0.646 local terms energy: -199.787739 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -655.682661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.682661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.882661 (E_RNA) where: Base-Base interactions energy: -349.260 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.627 local terms energy: -195.995432 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -25.902 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: 411 Temperature: 1.300000 Total energy: -677.266354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.266354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.066354 (E_RNA) where: Base-Base interactions energy: -373.253 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.302 local terms energy: -188.511317 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -39.929 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: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -616.403174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.403174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.003174 (E_RNA) where: Base-Base interactions energy: -297.673 where: short stacking energy: -124.793 Base-Backbone interact. energy: -1.010 local terms energy: -195.319502 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -32.058 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: 412 Temperature: 0.900000 Total energy: -952.892954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.892954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.492954 (E_RNA) where: Base-Base interactions energy: -574.458 where: short stacking energy: -246.129 Base-Backbone interact. energy: -0.713 local terms energy: -255.321283 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -67.962 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -907.624507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.624507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.824507 (E_RNA) where: Base-Base interactions energy: -531.077 where: short stacking energy: -226.909 Base-Backbone interact. energy: -1.017 local terms energy: -256.730659 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -69.892 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -893.826971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.826971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.226971 (E_RNA) where: Base-Base interactions energy: -521.165 where: short stacking energy: -236.840 Base-Backbone interact. energy: -0.256 local terms energy: -251.806139 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -862.160881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.160881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.560881 (E_RNA) where: Base-Base interactions energy: -502.854 where: short stacking energy: -213.557 Base-Backbone interact. energy: -0.267 local terms energy: -238.439955 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -68.799 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -812.709550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.709550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.309550 (E_RNA) where: Base-Base interactions energy: -471.264 where: short stacking energy: -186.143 Base-Backbone interact. energy: 0.019 local terms energy: -219.064565 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -55.445 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: 412 Temperature: 1.150000 Total energy: -820.437909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.437909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.837909 (E_RNA) where: Base-Base interactions energy: -461.165 where: short stacking energy: -196.180 Base-Backbone interact. energy: -0.568 local terms energy: -238.104609 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -64.136 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -683.434373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.434373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.634373 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.360 local terms energy: -201.890499 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -690.203875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.203875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803875 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.830 local terms energy: -192.611091 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.680 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: 412 Temperature: 1.300000 Total energy: -649.660379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.660379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.060379 (E_RNA) where: Base-Base interactions energy: -337.756 where: short stacking energy: -149.607 Base-Backbone interact. energy: 0.540 local terms energy: -191.843554 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -37.422 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: 412 Temperature: 1.350000 Total energy: -609.355042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.355042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.955042 (E_RNA) where: Base-Base interactions energy: -328.938 where: short stacking energy: -136.705 Base-Backbone interact. energy: -1.380 local terms energy: -156.637518 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -30.138 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: 413 Temperature: 0.900000 Total energy: -952.848027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.848027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.248027 (E_RNA) where: Base-Base interactions energy: -568.026 where: short stacking energy: -248.543 Base-Backbone interact. energy: -0.597 local terms energy: -263.625457 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -73.363 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -930.970051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.970051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.970051 (E_RNA) where: Base-Base interactions energy: -555.348 where: short stacking energy: -229.124 Base-Backbone interact. energy: -0.001 local terms energy: -258.621237 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -70.371 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -883.436009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.436009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.036009 (E_RNA) where: Base-Base interactions energy: -505.683 where: short stacking energy: -215.512 Base-Backbone interact. energy: -0.315 local terms energy: -255.038324 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -75.166 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -845.456569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.456569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.656569 (E_RNA) where: Base-Base interactions energy: -486.705 where: short stacking energy: -200.066 Base-Backbone interact. energy: -1.258 local terms energy: -238.693462 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -66.891 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -854.334956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.334956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.334956 (E_RNA) where: Base-Base interactions energy: -483.787 where: short stacking energy: -205.242 Base-Backbone interact. energy: -2.067 local terms energy: -251.481204 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -69.324 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -785.260555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.260555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.860555 (E_RNA) where: Base-Base interactions energy: -447.790 where: short stacking energy: -182.538 Base-Backbone interact. energy: -0.382 local terms energy: -214.689053 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -48.988 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -685.723564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.723564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323564 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.427 local terms energy: -193.475165 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -44.768 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: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -683.339062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.339062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.739062 (E_RNA) where: Base-Base interactions energy: -357.507 where: short stacking energy: -158.144 Base-Backbone interact. energy: -1.110 local terms energy: -204.122663 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -644.627910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.627910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.027910 (E_RNA) where: Base-Base interactions energy: -337.003 where: short stacking energy: -142.870 Base-Backbone interact. energy: 0.947 local terms energy: -187.972512 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -34.732 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: 413 Temperature: 1.350000 Total energy: -630.957902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.957902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.957902 (E_RNA) where: Base-Base interactions energy: -345.583 where: short stacking energy: -139.314 Base-Backbone interact. energy: -1.483 local terms energy: -166.891948 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -33.743 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: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -943.096635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.096635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.696635 (E_RNA) where: Base-Base interactions energy: -567.789 where: short stacking energy: -242.567 Base-Backbone interact. energy: -1.408 local terms energy: -251.499980 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -69.716 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -934.206164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.206164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.606164 (E_RNA) where: Base-Base interactions energy: -559.947 where: short stacking energy: -233.979 Base-Backbone interact. energy: 0.237 local terms energy: -253.896797 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -67.288 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -881.489327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.489327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.889327 (E_RNA) where: Base-Base interactions energy: -510.837 where: short stacking energy: -225.592 Base-Backbone interact. energy: -0.920 local terms energy: -249.132595 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -865.619968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.619968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.019968 (E_RNA) where: Base-Base interactions energy: -494.148 where: short stacking energy: -219.278 Base-Backbone interact. energy: -0.411 local terms energy: -250.461495 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -70.243 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: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -866.160177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.160177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.560177 (E_RNA) where: Base-Base interactions energy: -504.133 where: short stacking energy: -219.633 Base-Backbone interact. energy: 0.401 local terms energy: -241.828304 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -69.750 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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -748.952946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.952946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.352946 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -185.405 Base-Backbone interact. energy: -0.515 local terms energy: -205.777919 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -51.908 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: 414 Temperature: 1.200000 Total energy: -682.277512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.277512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677512 (E_RNA) where: Base-Base interactions energy: -371.032 where: short stacking energy: -164.561 Base-Backbone interact. energy: 0.045 local terms energy: -190.690061 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -666.383633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.383633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783633 (E_RNA) where: Base-Base interactions energy: -359.072 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.899 local terms energy: -185.812555 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -43.492 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: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -632.948316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.948316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.548316 (E_RNA) where: Base-Base interactions energy: -332.085 where: short stacking energy: -128.183 Base-Backbone interact. energy: -1.409 local terms energy: -177.054957 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -32.625 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: 414 Temperature: 1.350000 Total energy: -625.066129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.066129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.466129 (E_RNA) where: Base-Base interactions energy: -327.085 where: short stacking energy: -145.010 Base-Backbone interact. energy: -2.208 local terms energy: -175.172884 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -26.701 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: 415 Temperature: 0.900000 Total energy: -923.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.408737 (E_RNA) where: Base-Base interactions energy: -549.420 where: short stacking energy: -236.222 Base-Backbone interact. energy: 0.146 local terms energy: -253.134884 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -65.790 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -945.325780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.325780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.925780 (E_RNA) where: Base-Base interactions energy: -562.366 where: short stacking energy: -231.032 Base-Backbone interact. energy: -1.343 local terms energy: -259.216921 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -68.791 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -895.416845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.416845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.016845 (E_RNA) where: Base-Base interactions energy: -517.877 where: short stacking energy: -229.600 Base-Backbone interact. energy: -0.284 local terms energy: -254.855826 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -71.131 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -880.783278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.783278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.383278 (E_RNA) where: Base-Base interactions energy: -528.290 where: short stacking energy: -213.926 Base-Backbone interact. energy: -1.260 local terms energy: -228.833471 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -63.158 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: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -818.204628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.204628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.404628 (E_RNA) where: Base-Base interactions energy: -463.196 where: short stacking energy: -221.667 Base-Backbone interact. energy: -0.755 local terms energy: -235.453172 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -75.645 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -765.144363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.144363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.744363 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -185.738 Base-Backbone interact. energy: -0.615 local terms energy: -214.350404 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -59.749 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -696.177721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.177721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177721 (E_RNA) where: Base-Base interactions energy: -379.587 where: short stacking energy: -171.789 Base-Backbone interact. energy: 0.671 local terms energy: -200.261098 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -48.905 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: 415 Temperature: 1.250000 Total energy: -631.377239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.377239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577239 (E_RNA) where: Base-Base interactions energy: -323.840 where: short stacking energy: -136.526 Base-Backbone interact. energy: 0.996 local terms energy: -189.733581 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -26.481 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -644.080462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.080462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480462 (E_RNA) where: Base-Base interactions energy: -331.015 where: short stacking energy: -148.165 Base-Backbone interact. energy: -1.735 local terms energy: -190.730281 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -37.606 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -616.457056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.457056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.857056 (E_RNA) where: Base-Base interactions energy: -338.889 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.728 local terms energy: -156.240700 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -24.135 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -948.352654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.352654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.952654 (E_RNA) where: Base-Base interactions energy: -565.567 where: short stacking energy: -242.852 Base-Backbone interact. energy: -0.821 local terms energy: -259.564450 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -68.981 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -932.459252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.459252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.659252 (E_RNA) where: Base-Base interactions energy: -553.952 where: short stacking energy: -244.924 Base-Backbone interact. energy: -0.495 local terms energy: -259.212523 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -75.040 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -897.523960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.523960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.723960 (E_RNA) where: Base-Base interactions energy: -517.480 where: short stacking energy: -228.064 Base-Backbone interact. energy: -0.148 local terms energy: -261.096245 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -845.987528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.987528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.387528 (E_RNA) where: Base-Base interactions energy: -475.612 where: short stacking energy: -209.333 Base-Backbone interact. energy: -0.040 local terms energy: -249.735570 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -67.318 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -833.905986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.905986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.305986 (E_RNA) where: Base-Base interactions energy: -472.772 where: short stacking energy: -215.392 Base-Backbone interact. energy: -0.670 local terms energy: -239.864439 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -65.430 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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -784.891783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.891783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.891783 (E_RNA) where: Base-Base interactions energy: -449.523 where: short stacking energy: -193.934 Base-Backbone interact. energy: 2.057 local terms energy: -220.425753 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -644.195470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.195470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.595470 (E_RNA) where: Base-Base interactions energy: -336.274 where: short stacking energy: -142.123 Base-Backbone interact. energy: 2.287 local terms energy: -189.608966 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -692.842773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.842773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242773 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -158.225 Base-Backbone interact. energy: 2.283 local terms energy: -200.345607 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -40.317 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: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -632.624299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.624299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.624299 (E_RNA) where: Base-Base interactions energy: -310.859 where: short stacking energy: -126.932 Base-Backbone interact. energy: -0.396 local terms energy: -204.369009 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -39.619 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -636.342386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.342386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.542386 (E_RNA) where: Base-Base interactions energy: -337.550 where: short stacking energy: -134.497 Base-Backbone interact. energy: 3.254 local terms energy: -183.246950 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -29.299 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -951.881362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.881362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.081362 (E_RNA) where: Base-Base interactions energy: -575.728 where: short stacking energy: -236.040 Base-Backbone interact. energy: -1.627 local terms energy: -255.726486 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -69.720 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: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -907.287533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.287533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.687533 (E_RNA) where: Base-Base interactions energy: -539.688 where: short stacking energy: -229.154 Base-Backbone interact. energy: -0.310 local terms energy: -246.689727 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -62.113 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -904.585354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.585354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.185354 (E_RNA) where: Base-Base interactions energy: -533.285 where: short stacking energy: -216.711 Base-Backbone interact. energy: -1.552 local terms energy: -247.347672 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -71.835 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -849.816371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.816371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.216371 (E_RNA) where: Base-Base interactions energy: -490.493 where: short stacking energy: -207.380 Base-Backbone interact. energy: -0.131 local terms energy: -238.592962 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -63.688 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: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -765.414432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.414432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.014432 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -183.330 Base-Backbone interact. energy: 2.447 local terms energy: -204.548428 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -47.220 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -771.653393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.653393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.253393 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -202.617 Base-Backbone interact. energy: -0.989 local terms energy: -227.245841 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -666.501494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.501494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.501494 (E_RNA) where: Base-Base interactions energy: -356.785 where: short stacking energy: -162.293 Base-Backbone interact. energy: -1.151 local terms energy: -191.565455 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -37.705 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -666.027300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.027300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.227300 (E_RNA) where: Base-Base interactions energy: -353.452 where: short stacking energy: -150.851 Base-Backbone interact. energy: -1.000 local terms energy: -192.774712 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -41.185 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -655.564997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.564997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.964997 (E_RNA) where: Base-Base interactions energy: -340.726 where: short stacking energy: -146.931 Base-Backbone interact. energy: 2.689 local terms energy: -196.927829 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -40.615 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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -609.775895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.775895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.175895 (E_RNA) where: Base-Base interactions energy: -320.311 where: short stacking energy: -130.715 Base-Backbone interact. energy: -1.694 local terms energy: -167.171167 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -26.942 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -951.984704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.984704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.184704 (E_RNA) where: Base-Base interactions energy: -555.505 where: short stacking energy: -248.304 Base-Backbone interact. energy: -2.358 local terms energy: -275.321390 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -63.523 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -79.130 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -913.980216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.980216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.380216 (E_RNA) where: Base-Base interactions energy: -543.815 where: short stacking energy: -237.226 Base-Backbone interact. energy: -1.620 local terms energy: -247.945102 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -68.945 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -901.083560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.083560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.483560 (E_RNA) where: Base-Base interactions energy: -516.180 where: short stacking energy: -214.755 Base-Backbone interact. energy: -1.151 local terms energy: -263.152939 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -70.905 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -866.489317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.489317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.089317 (E_RNA) where: Base-Base interactions energy: -498.094 where: short stacking energy: -221.730 Base-Backbone interact. energy: -0.613 local terms energy: -245.382196 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -70.554 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -757.062799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.062799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.062799 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -189.148 Base-Backbone interact. energy: -0.313 local terms energy: -223.146970 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -768.042201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.042201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.242201 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -183.556 Base-Backbone interact. energy: -0.198 local terms energy: -236.066597 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -675.278648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.278648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.478648 (E_RNA) where: Base-Base interactions energy: -368.132 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.917 local terms energy: -187.430298 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -671.406149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.406149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.006149 (E_RNA) where: Base-Base interactions energy: -349.158 where: short stacking energy: -160.624 Base-Backbone interact. energy: 1.588 local terms energy: -201.435728 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -45.787 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: 418 Temperature: 1.300000 Total energy: -656.714390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.714390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.714390 (E_RNA) where: Base-Base interactions energy: -352.193 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.708 local terms energy: -186.813107 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -38.010 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -624.887389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.887389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.487389 (E_RNA) where: Base-Base interactions energy: -329.520 where: short stacking energy: -135.588 Base-Backbone interact. energy: 2.898 local terms energy: -175.865635 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -27.918 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: 419 Temperature: 0.900000 Total energy: -962.630038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.630038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.030038 (E_RNA) where: Base-Base interactions energy: -579.884 where: short stacking energy: -247.447 Base-Backbone interact. energy: -0.564 local terms energy: -261.581777 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -71.792 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -916.835997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.835997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.035997 (E_RNA) where: Base-Base interactions energy: -545.673 where: short stacking energy: -219.964 Base-Backbone interact. energy: -0.562 local terms energy: -251.800798 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -63.960 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -894.823694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.823694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.223694 (E_RNA) where: Base-Base interactions energy: -515.188 where: short stacking energy: -220.008 Base-Backbone interact. energy: -0.294 local terms energy: -258.742003 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -858.123213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.123213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.523213 (E_RNA) where: Base-Base interactions energy: -475.836 where: short stacking energy: -222.566 Base-Backbone interact. energy: -0.494 local terms energy: -261.193272 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -75.856 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: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -754.476187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.476187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.476187 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -198.134 Base-Backbone interact. energy: -0.234 local terms energy: -226.307474 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -697.394349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.394349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994349 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.487 local terms energy: -195.743225 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -45.105 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -741.057270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.057270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257270 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -186.230 Base-Backbone interact. energy: -1.362 local terms energy: -200.972713 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -652.321171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.321171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.921171 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.154 local terms energy: -198.585572 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -34.907 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -653.990677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.990677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.390677 (E_RNA) where: Base-Base interactions energy: -359.223 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.358 local terms energy: -173.809992 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -34.659 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -647.214951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.214951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.414951 (E_RNA) where: Base-Base interactions energy: -363.496 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.490 local terms energy: -164.428786 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -34.941 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: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -954.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.139004 (E_RNA) where: Base-Base interactions energy: -571.067 where: short stacking energy: -248.948 Base-Backbone interact. energy: -1.074 local terms energy: -259.998676 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -69.026 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: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -920.614568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.614568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.214568 (E_RNA) where: Base-Base interactions energy: -559.444 where: short stacking energy: -229.078 Base-Backbone interact. energy: -0.789 local terms energy: -237.981537 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -69.094 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -888.866265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.866265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.466265 (E_RNA) where: Base-Base interactions energy: -524.438 where: short stacking energy: -224.149 Base-Backbone interact. energy: 0.002 local terms energy: -242.030205 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -66.791 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: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -863.432206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.432206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.632206 (E_RNA) where: Base-Base interactions energy: -493.855 where: short stacking energy: -197.587 Base-Backbone interact. energy: -1.323 local terms energy: -249.454238 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -65.112 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -752.190946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.190946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.590946 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -192.573 Base-Backbone interact. energy: -0.639 local terms energy: -201.978758 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.840 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -704.760653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.760653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960653 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -172.461 Base-Backbone interact. energy: 0.839 local terms energy: -184.669237 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -718.530756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.530756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.930756 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.151 local terms energy: -209.893760 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -678.718108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.718108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.318108 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.311 local terms energy: -172.615993 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -46.358 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: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -653.095429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.095429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.495429 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.345 local terms energy: -179.298514 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -41.225 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: 420 Temperature: 1.350000 Total energy: -633.800075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.800075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.200075 (E_RNA) where: Base-Base interactions energy: -333.880 where: short stacking energy: -130.258 Base-Backbone interact. energy: 3.149 local terms energy: -182.468675 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -29.603 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -953.527886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.527886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.127886 (E_RNA) where: Base-Base interactions energy: -554.927 where: short stacking energy: -242.579 Base-Backbone interact. energy: -1.575 local terms energy: -274.626102 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -74.872 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: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -896.544467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.544467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.144467 (E_RNA) where: Base-Base interactions energy: -528.345 where: short stacking energy: -225.325 Base-Backbone interact. energy: -1.543 local terms energy: -244.256163 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -70.889 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -892.176284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.176284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.576284 (E_RNA) where: Base-Base interactions energy: -529.377 where: short stacking energy: -220.199 Base-Backbone interact. energy: -1.685 local terms energy: -240.514094 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -861.461425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.461425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.861425 (E_RNA) where: Base-Base interactions energy: -512.174 where: short stacking energy: -193.498 Base-Backbone interact. energy: -1.326 local terms energy: -227.362321 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -64.295 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -779.929810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.929810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.329810 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -205.434 Base-Backbone interact. energy: 0.820 local terms energy: -227.769594 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -60.444 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -742.927111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.527111 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -173.160 Base-Backbone interact. energy: 0.030 local terms energy: -212.893851 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -54.483 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -698.201015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.201015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.001015 (E_RNA) where: Base-Base interactions energy: -383.272 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.278 local terms energy: -199.451008 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -688.062238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.062238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262238 (E_RNA) where: Base-Base interactions energy: -372.658 where: short stacking energy: -169.057 Base-Backbone interact. energy: -1.071 local terms energy: -195.533543 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -43.595 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -638.261123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.261123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.661123 (E_RNA) where: Base-Base interactions energy: -338.979 where: short stacking energy: -144.979 Base-Backbone interact. energy: -0.338 local terms energy: -178.344607 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -33.033 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: 421 Temperature: 1.350000 Total energy: -618.257702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.257702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.057702 (E_RNA) where: Base-Base interactions energy: -323.365 where: short stacking energy: -137.805 Base-Backbone interact. energy: -2.579 local terms energy: -177.113393 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -36.129 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -950.053516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.053516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.453516 (E_RNA) where: Base-Base interactions energy: -551.638 where: short stacking energy: -222.671 Base-Backbone interact. energy: -1.532 local terms energy: -276.283442 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -77.746 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -904.935476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.935476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.335476 (E_RNA) where: Base-Base interactions energy: -546.074 where: short stacking energy: -226.203 Base-Backbone interact. energy: -2.489 local terms energy: -235.772184 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -66.274 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: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -870.188445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.188445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.788445 (E_RNA) where: Base-Base interactions energy: -510.279 where: short stacking energy: -199.229 Base-Backbone interact. energy: -1.359 local terms energy: -236.150544 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -57.905 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: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -853.936578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.936578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.336578 (E_RNA) where: Base-Base interactions energy: -500.704 where: short stacking energy: -206.625 Base-Backbone interact. energy: -1.088 local terms energy: -231.544931 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -59.913 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -777.734523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.734523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.334523 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -194.279 Base-Backbone interact. energy: 0.415 local terms energy: -223.259310 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -44.963 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -763.066709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.066709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.666709 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -186.512 Base-Backbone interact. energy: -1.833 local terms energy: -218.075019 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -694.849635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.849635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.449635 (E_RNA) where: Base-Base interactions energy: -367.330 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.633 local terms energy: -204.486597 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -42.978 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -672.202291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.202291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002291 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.739 local terms energy: -176.956690 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -37.996 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: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -666.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.471201 (E_RNA) where: Base-Base interactions energy: -373.389 where: short stacking energy: -160.393 Base-Backbone interact. energy: 2.017 local terms energy: -178.099799 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -43.966 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -623.317748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.317748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.517748 (E_RNA) where: Base-Base interactions energy: -319.911 where: short stacking energy: -131.596 Base-Backbone interact. energy: 1.707 local terms energy: -186.313469 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -34.497 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -950.867423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.867423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.067423 (E_RNA) where: Base-Base interactions energy: -572.912 where: short stacking energy: -242.144 Base-Backbone interact. energy: -1.362 local terms energy: -257.793544 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -70.371 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -915.250705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.250705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.650705 (E_RNA) where: Base-Base interactions energy: -554.761 where: short stacking energy: -219.108 Base-Backbone interact. energy: -1.110 local terms energy: -238.780331 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -65.403 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -884.259299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.259299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.459299 (E_RNA) where: Base-Base interactions energy: -526.104 where: short stacking energy: -224.907 Base-Backbone interact. energy: -1.194 local terms energy: -238.160687 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -852.340288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.340288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.940288 (E_RNA) where: Base-Base interactions energy: -506.296 where: short stacking energy: -193.739 Base-Backbone interact. energy: -0.161 local terms energy: -223.482630 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -63.763 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: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -757.322956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.322956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.722956 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -195.377 Base-Backbone interact. energy: 1.478 local terms energy: -213.367405 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -54.218 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -755.526846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.526846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.726846 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -178.599 Base-Backbone interact. energy: 0.450 local terms energy: -215.027956 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -670.725681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.725681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725681 (E_RNA) where: Base-Base interactions energy: -362.500 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.605 local terms energy: -190.620547 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -31.431 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -694.521835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.521835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721835 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -157.698 Base-Backbone interact. energy: 5.159 local terms energy: -194.270160 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -41.931 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -676.454329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.454329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054329 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -146.138 Base-Backbone interact. energy: -0.741 local terms energy: -191.009488 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -34.285 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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -621.244435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.244435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.644435 (E_RNA) where: Base-Base interactions energy: -342.370 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.563 local terms energy: -157.711333 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -31.831 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: 424 Temperature: 0.900000 Total energy: -935.015921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.015921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.615921 (E_RNA) where: Base-Base interactions energy: -541.316 where: short stacking energy: -227.944 Base-Backbone interact. energy: -0.672 local terms energy: -270.627487 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -72.505 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: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -932.088073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.088073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.688073 (E_RNA) where: Base-Base interactions energy: -565.863 where: short stacking energy: -239.765 Base-Backbone interact. energy: -0.610 local terms energy: -243.215158 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -65.811 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -890.014325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.014325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.414325 (E_RNA) where: Base-Base interactions energy: -529.868 where: short stacking energy: -217.167 Base-Backbone interact. energy: -1.646 local terms energy: -237.899865 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -826.289915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.289915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.689915 (E_RNA) where: Base-Base interactions energy: -467.442 where: short stacking energy: -193.813 Base-Backbone interact. energy: -0.131 local terms energy: -238.116907 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -62.837 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: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -775.940954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.940954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.340954 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -190.084 Base-Backbone interact. energy: -0.241 local terms energy: -226.576190 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -49.985 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -759.205398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.205398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.605398 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -177.863 Base-Backbone interact. energy: -0.783 local terms energy: -225.723118 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -52.117 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -685.812428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.812428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812428 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -161.179 Base-Backbone interact. energy: -2.122 local terms energy: -193.005025 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -38.630 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -664.895072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.895072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.895072 (E_RNA) where: Base-Base interactions energy: -348.186 where: short stacking energy: -149.297 Base-Backbone interact. energy: -1.103 local terms energy: -198.605984 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -38.618 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -647.382232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.382232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.782232 (E_RNA) where: Base-Base interactions energy: -337.871 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.636 local terms energy: -188.275093 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.251 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: 424 Temperature: 1.350000 Total energy: -622.547056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.547056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747056 (E_RNA) where: Base-Base interactions energy: -336.190 where: short stacking energy: -144.290 Base-Backbone interact. energy: 0.296 local terms energy: -167.852713 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -33.896 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: 425 Temperature: 0.900000 Total energy: -944.634114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.634114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.234114 (E_RNA) where: Base-Base interactions energy: -562.014 where: short stacking energy: -230.551 Base-Backbone interact. energy: -2.031 local terms energy: -258.189982 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -70.835 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -903.938519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.938519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.538519 (E_RNA) where: Base-Base interactions energy: -525.857 where: short stacking energy: -210.023 Base-Backbone interact. energy: -1.026 local terms energy: -254.655446 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -65.693 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: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -907.242206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.242206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.242206 (E_RNA) where: Base-Base interactions energy: -533.914 where: short stacking energy: -231.093 Base-Backbone interact. energy: -2.040 local terms energy: -254.288393 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -70.643 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: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -851.936421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.936421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.536421 (E_RNA) where: Base-Base interactions energy: -490.285 where: short stacking energy: -216.490 Base-Backbone interact. energy: -0.656 local terms energy: -238.595482 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -62.275 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: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -764.123652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.123652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.323652 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -188.456 Base-Backbone interact. energy: 0.102 local terms energy: -219.976883 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -58.680 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: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -717.033412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.033412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633412 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -168.177 Base-Backbone interact. energy: -1.274 local terms energy: -202.250506 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -43.594 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: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -691.769507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.769507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969507 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -163.347 Base-Backbone interact. energy: -1.120 local terms energy: -188.357015 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -674.723937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.723937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123937 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -146.389 Base-Backbone interact. energy: -0.633 local terms energy: -190.126332 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -38.897 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -628.058090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.058090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.258090 (E_RNA) where: Base-Base interactions energy: -333.809 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.739 local terms energy: -174.709451 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -25.893 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -625.079235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.079235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279235 (E_RNA) where: Base-Base interactions energy: -322.235 where: short stacking energy: -138.231 Base-Backbone interact. energy: -1.229 local terms energy: -182.814498 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -27.072 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: 426 Temperature: 0.900000 Total energy: -950.986285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.986285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.586285 (E_RNA) where: Base-Base interactions energy: -554.959 where: short stacking energy: -227.611 Base-Backbone interact. energy: -1.977 local terms energy: -271.650271 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -64.215 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: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -920.625321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.625321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.225321 (E_RNA) where: Base-Base interactions energy: -533.989 where: short stacking energy: -225.748 Base-Backbone interact. energy: -0.835 local terms energy: -263.401307 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -71.897 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -852.549897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.549897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.149897 (E_RNA) where: Base-Base interactions energy: -490.128 where: short stacking energy: -206.590 Base-Backbone interact. energy: -2.111 local terms energy: -237.910553 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -63.224 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -899.378474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.378474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.778474 (E_RNA) where: Base-Base interactions energy: -531.518 where: short stacking energy: -226.111 Base-Backbone interact. energy: -0.581 local terms energy: -246.679215 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -65.386 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: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -761.638606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.638606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.438606 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -193.581 Base-Backbone interact. energy: -0.526 local terms energy: -215.593788 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -744.017778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.017778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.217778 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -187.123 Base-Backbone interact. energy: 0.926 local terms energy: -220.652890 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -684.455017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.455017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855017 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -159.008 Base-Backbone interact. energy: -1.187 local terms energy: -185.875873 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -665.381474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.381474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.581474 (E_RNA) where: Base-Base interactions energy: -364.046 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.777 local terms energy: -181.758224 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -39.370 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -632.814161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.814161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.214161 (E_RNA) where: Base-Base interactions energy: -339.055 where: short stacking energy: -140.926 Base-Backbone interact. energy: -2.070 local terms energy: -171.089073 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -644.719120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.719120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119120 (E_RNA) where: Base-Base interactions energy: -346.411 where: short stacking energy: -156.407 Base-Backbone interact. energy: 1.329 local terms energy: -179.037339 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -46.480 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: 427 Temperature: 0.900000 Total energy: -942.123129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.123129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.723129 (E_RNA) where: Base-Base interactions energy: -555.515 where: short stacking energy: -235.028 Base-Backbone interact. energy: 0.896 local terms energy: -265.104165 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -68.511 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: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -932.015905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.015905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.415905 (E_RNA) where: Base-Base interactions energy: -562.487 where: short stacking energy: -242.908 Base-Backbone interact. energy: -0.953 local terms energy: -247.975934 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -75.745 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -861.670155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.670155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.070155 (E_RNA) where: Base-Base interactions energy: -516.185 where: short stacking energy: -207.613 Base-Backbone interact. energy: -2.101 local terms energy: -222.784622 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -913.788342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.788342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.388342 (E_RNA) where: Base-Base interactions energy: -527.405 where: short stacking energy: -216.379 Base-Backbone interact. energy: -1.306 local terms energy: -262.676523 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -65.510 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: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -774.875876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.875876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.275876 (E_RNA) where: Base-Base interactions energy: -418.311 where: short stacking energy: -189.307 Base-Backbone interact. energy: -0.108 local terms energy: -235.856163 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -62.404 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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -716.088646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.088646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.288646 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -169.367 Base-Backbone interact. energy: -1.593 local terms energy: -191.793576 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -699.675649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.675649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875649 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.371 local terms energy: -188.883475 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -665.068676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.068676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668676 (E_RNA) where: Base-Base interactions energy: -364.445 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.275 local terms energy: -177.948753 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -34.936 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: 427 Temperature: 1.300000 Total energy: -668.130591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.130591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.330591 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -153.732 Base-Backbone interact. energy: 0.875 local terms energy: -179.673135 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -36.211 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -614.456214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.456214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.856214 (E_RNA) where: Base-Base interactions energy: -339.713 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.634 local terms energy: -153.508947 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -25.014 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: 428 Temperature: 0.900000 Total energy: -958.282729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.282729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.482729 (E_RNA) where: Base-Base interactions energy: -579.990 where: short stacking energy: -231.504 Base-Backbone interact. energy: -1.851 local terms energy: -257.641189 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -71.695 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: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -903.071351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.071351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.671351 (E_RNA) where: Base-Base interactions energy: -525.773 where: short stacking energy: -221.516 Base-Backbone interact. energy: -2.500 local terms energy: -252.398592 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -70.074 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -894.182182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.182182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.582182 (E_RNA) where: Base-Base interactions energy: -533.527 where: short stacking energy: -221.713 Base-Backbone interact. energy: 1.591 local terms energy: -241.646124 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -844.947330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.947330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.547330 (E_RNA) where: Base-Base interactions energy: -490.326 where: short stacking energy: -197.326 Base-Backbone interact. energy: -1.519 local terms energy: -230.702377 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -60.026 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -781.633168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.633168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.233168 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -194.195 Base-Backbone interact. energy: -1.095 local terms energy: -223.663504 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -54.201 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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -711.516607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.516607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916607 (E_RNA) where: Base-Base interactions energy: -390.685 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.078 local terms energy: -200.152984 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -32.804 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: 428 Temperature: 1.200000 Total energy: -680.088445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.088445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688445 (E_RNA) where: Base-Base interactions energy: -363.482 where: short stacking energy: -153.051 Base-Backbone interact. energy: 0.182 local terms energy: -194.388280 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -32.660 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -692.376255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.376255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776255 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.395 local terms energy: -199.328180 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -648.518752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.518752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.918752 (E_RNA) where: Base-Base interactions energy: -348.450 where: short stacking energy: -147.345 Base-Backbone interact. energy: 0.563 local terms energy: -180.031739 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -35.925 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: 428 Temperature: 1.350000 Total energy: -623.021614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.021614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.821614 (E_RNA) where: Base-Base interactions energy: -329.460 where: short stacking energy: -128.603 Base-Backbone interact. energy: -1.035 local terms energy: -177.326975 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -14.163 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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -942.755966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.755966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.355966 (E_RNA) where: Base-Base interactions energy: -561.040 where: short stacking energy: -225.309 Base-Backbone interact. energy: -1.681 local terms energy: -257.634992 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -66.014 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: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -919.416187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.416187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.616187 (E_RNA) where: Base-Base interactions energy: -531.966 where: short stacking energy: -224.394 Base-Backbone interact. energy: -1.162 local terms energy: -267.487457 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -67.239 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -909.749501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.749501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.949501 (E_RNA) where: Base-Base interactions energy: -541.877 where: short stacking energy: -215.372 Base-Backbone interact. energy: 1.039 local terms energy: -250.110723 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -835.377182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.377182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.777182 (E_RNA) where: Base-Base interactions energy: -488.112 where: short stacking energy: -204.605 Base-Backbone interact. energy: -1.711 local terms energy: -224.954564 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -61.702 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: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -772.057940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.057940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.257940 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -184.809 Base-Backbone interact. energy: -0.677 local terms energy: -237.747264 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -59.310 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -742.746102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.746102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.146102 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -173.360 Base-Backbone interact. energy: 0.062 local terms energy: -215.188184 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.427 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: 429 Temperature: 1.200000 Total energy: -677.192848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.192848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.792848 (E_RNA) where: Base-Base interactions energy: -363.046 where: short stacking energy: -157.709 Base-Backbone interact. energy: -2.125 local terms energy: -189.621002 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -35.297 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: 429 Temperature: 1.250000 Total energy: -671.849610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.849610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.449610 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -143.393 Base-Backbone interact. energy: -0.857 local terms energy: -186.283640 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -33.337 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -643.553246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.553246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.153246 (E_RNA) where: Base-Base interactions energy: -338.142 where: short stacking energy: -124.703 Base-Backbone interact. energy: -1.425 local terms energy: -181.585857 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -25.058 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -613.349175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.349175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.349175 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -147.037 Base-Backbone interact. energy: 0.034 local terms energy: -158.371175 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -23.579 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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -934.527928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.527928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.127928 (E_RNA) where: Base-Base interactions energy: -567.295 where: short stacking energy: -228.723 Base-Backbone interact. energy: -1.870 local terms energy: -242.962638 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -65.867 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: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -899.375187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.375187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.775187 (E_RNA) where: Base-Base interactions energy: -530.527 where: short stacking energy: -233.209 Base-Backbone interact. energy: -1.300 local terms energy: -246.947909 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -66.720 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: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -893.611304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.611304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.011304 (E_RNA) where: Base-Base interactions energy: -526.739 where: short stacking energy: -225.195 Base-Backbone interact. energy: 1.231 local terms energy: -247.502493 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -798.762836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.762836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.362836 (E_RNA) where: Base-Base interactions energy: -456.421 where: short stacking energy: -187.057 Base-Backbone interact. energy: -1.335 local terms energy: -218.606612 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -55.530 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: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -780.824596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.824596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.424596 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -191.942 Base-Backbone interact. energy: -0.820 local terms energy: -229.247985 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -59.987 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -711.765782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.765782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965782 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -198.680 Base-Backbone interact. energy: -0.916 local terms energy: -197.375982 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -656.180199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.180199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380199 (E_RNA) where: Base-Base interactions energy: -348.390 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.411 local terms energy: -188.578619 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -678.616951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.616951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016951 (E_RNA) where: Base-Base interactions energy: -353.632 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.377 local terms energy: -204.008323 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -44.137 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: 430 Temperature: 1.300000 Total energy: -692.434168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.434168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.034168 (E_RNA) where: Base-Base interactions energy: -361.368 where: short stacking energy: -154.122 Base-Backbone interact. energy: 0.453 local terms energy: -209.120106 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -55.747 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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -657.946902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.946902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.146902 (E_RNA) where: Base-Base interactions energy: -356.084 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.394 local terms energy: -182.668835 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -42.509 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: 431 Temperature: 0.900000 Total energy: -937.041507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.041507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.241507 (E_RNA) where: Base-Base interactions energy: -550.286 where: short stacking energy: -228.301 Base-Backbone interact. energy: -2.437 local terms energy: -265.518799 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -72.996 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -881.299694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.299694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.899694 (E_RNA) where: Base-Base interactions energy: -524.568 where: short stacking energy: -231.026 Base-Backbone interact. energy: -0.859 local terms energy: -233.472870 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -63.456 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -914.950560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.950560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.550560 (E_RNA) where: Base-Base interactions energy: -537.796 where: short stacking energy: -218.293 Base-Backbone interact. energy: -1.027 local terms energy: -253.727415 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -68.788 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -802.069343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.069343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.269343 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -194.145 Base-Backbone interact. energy: -0.627 local terms energy: -249.143240 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -62.026 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -816.504726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.504726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.904726 (E_RNA) where: Base-Base interactions energy: -472.518 where: short stacking energy: -187.928 Base-Backbone interact. energy: -3.050 local terms energy: -220.336179 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -63.644 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -711.047867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.047867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447867 (E_RNA) where: Base-Base interactions energy: -384.118 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.997 local terms energy: -205.332692 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -41.769 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: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -689.781021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.781021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981021 (E_RNA) where: Base-Base interactions energy: -379.773 where: short stacking energy: -145.447 Base-Backbone interact. energy: -1.528 local terms energy: -189.680471 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -719.376686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.376686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576686 (E_RNA) where: Base-Base interactions energy: -389.924 where: short stacking energy: -180.113 Base-Backbone interact. energy: -0.386 local terms energy: -210.266242 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -59.162 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -643.035884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.035884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.435884 (E_RNA) where: Base-Base interactions energy: -345.295 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.778 local terms energy: -185.363098 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -29.296 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: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -632.817919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.417919 (E_RNA) where: Base-Base interactions energy: -329.349 where: short stacking energy: -146.918 Base-Backbone interact. energy: 1.006 local terms energy: -182.075166 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -41.664 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: 432 Temperature: 0.900000 Total energy: -935.171462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.171462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.571462 (E_RNA) where: Base-Base interactions energy: -545.564 where: short stacking energy: -226.457 Base-Backbone interact. energy: -2.072 local terms energy: -266.935692 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -74.399 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: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -917.659249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.659249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.059249 (E_RNA) where: Base-Base interactions energy: -530.570 where: short stacking energy: -222.266 Base-Backbone interact. energy: -0.593 local terms energy: -265.896513 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -71.092 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -914.025992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.025992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.625992 (E_RNA) where: Base-Base interactions energy: -546.212 where: short stacking energy: -232.461 Base-Backbone interact. energy: -0.634 local terms energy: -244.779755 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -69.634 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -806.974583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.974583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.174583 (E_RNA) where: Base-Base interactions energy: -455.282 where: short stacking energy: -212.162 Base-Backbone interact. energy: -0.210 local terms energy: -232.683038 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -57.724 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -721.270597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.270597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670597 (E_RNA) where: Base-Base interactions energy: -384.125 where: short stacking energy: -167.932 Base-Backbone interact. energy: 1.508 local terms energy: -218.053900 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -41.093 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: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -796.567924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.567924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.767924 (E_RNA) where: Base-Base interactions energy: -463.560 where: short stacking energy: -181.322 Base-Backbone interact. energy: -1.372 local terms energy: -212.835447 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -681.445051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.445051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045051 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.097 local terms energy: -189.177433 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -28.321 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -670.671827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.671827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.471827 (E_RNA) where: Base-Base interactions energy: -367.464 where: short stacking energy: -152.732 Base-Backbone interact. energy: 2.038 local terms energy: -190.046310 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -41.864 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -650.962980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.962980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.962980 (E_RNA) where: Base-Base interactions energy: -336.642 where: short stacking energy: -132.563 Base-Backbone interact. energy: -2.012 local terms energy: -195.309395 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -39.170 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -625.788484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.788484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.588484 (E_RNA) where: Base-Base interactions energy: -344.471 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.136 local terms energy: -165.981715 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -28.058 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: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -929.238535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.238535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.838535 (E_RNA) where: Base-Base interactions energy: -556.110 where: short stacking energy: -235.747 Base-Backbone interact. energy: -0.271 local terms energy: -250.457385 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -73.795 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -939.302029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.302029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.902029 (E_RNA) where: Base-Base interactions energy: -566.807 where: short stacking energy: -238.838 Base-Backbone interact. energy: -0.757 local terms energy: -249.338457 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -70.227 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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -868.597835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.597835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.797835 (E_RNA) where: Base-Base interactions energy: -505.299 where: short stacking energy: -219.223 Base-Backbone interact. energy: -0.930 local terms energy: -243.569244 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -832.132843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.132843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.732843 (E_RNA) where: Base-Base interactions energy: -462.383 where: short stacking energy: -205.768 Base-Backbone interact. energy: -0.061 local terms energy: -247.289216 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -63.520 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: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -738.626673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.626673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226673 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.871 local terms energy: -196.599618 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -43.918 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -717.072265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.072265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272265 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -176.901 Base-Backbone interact. energy: -1.087 local terms energy: -219.443476 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -702.773506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.773506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373506 (E_RNA) where: Base-Base interactions energy: -382.771 where: short stacking energy: -163.158 Base-Backbone interact. energy: -1.561 local terms energy: -196.041868 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -44.705 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: 433 Temperature: 1.250000 Total energy: -704.458709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.458709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458709 (E_RNA) where: Base-Base interactions energy: -363.906 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.134 local terms energy: -223.418416 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -48.452 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -628.647523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.647523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.847523 (E_RNA) where: Base-Base interactions energy: -330.804 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.927 local terms energy: -178.116103 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -37.470 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -633.416181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.416181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.616181 (E_RNA) where: Base-Base interactions energy: -332.864 where: short stacking energy: -144.615 Base-Backbone interact. energy: -1.480 local terms energy: -180.272078 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -37.906 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: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -944.952520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.952520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.352520 (E_RNA) where: Base-Base interactions energy: -563.522 where: short stacking energy: -249.207 Base-Backbone interact. energy: -0.168 local terms energy: -260.662127 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -75.137 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: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -942.137541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.137541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.537541 (E_RNA) where: Base-Base interactions energy: -553.003 where: short stacking energy: -248.449 Base-Backbone interact. energy: -1.154 local terms energy: -267.380757 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -71.577 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: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -872.237411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.237411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.837411 (E_RNA) where: Base-Base interactions energy: -497.730 where: short stacking energy: -228.793 Base-Backbone interact. energy: -1.230 local terms energy: -250.876831 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -69.663 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -876.956709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.956709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.556709 (E_RNA) where: Base-Base interactions energy: -508.970 where: short stacking energy: -220.769 Base-Backbone interact. energy: 0.873 local terms energy: -246.460167 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -72.296 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -746.922383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.922383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.122383 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -179.573 Base-Backbone interact. energy: -1.835 local terms energy: -209.035136 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -48.984 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: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -713.917446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.917446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517446 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.638 local terms energy: -213.274115 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -46.751 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: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -711.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254600 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.236 local terms energy: -212.843351 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -707.949305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.949305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549305 (E_RNA) where: Base-Base interactions energy: -386.843 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.124 local terms energy: -198.581447 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -45.593 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -642.817244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.817244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.417244 (E_RNA) where: Base-Base interactions energy: -351.568 where: short stacking energy: -145.672 Base-Backbone interact. energy: 1.052 local terms energy: -169.901294 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -34.282 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: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -646.481908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.481908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.281908 (E_RNA) where: Base-Base interactions energy: -339.315 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.648 local terms energy: -191.318594 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -41.013 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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -949.822075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.822075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.222075 (E_RNA) where: Base-Base interactions energy: -562.858 where: short stacking energy: -233.012 Base-Backbone interact. energy: -1.380 local terms energy: -264.983211 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -74.492 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -929.060849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.060849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.660849 (E_RNA) where: Base-Base interactions energy: -544.500 where: short stacking energy: -231.971 Base-Backbone interact. energy: -0.533 local terms energy: -261.627481 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -71.874 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -855.950582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.950582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.950582 (E_RNA) where: Base-Base interactions energy: -473.884 where: short stacking energy: -227.851 Base-Backbone interact. energy: -0.081 local terms energy: -264.985512 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -66.072 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: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -855.118620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.118620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.318620 (E_RNA) where: Base-Base interactions energy: -490.544 where: short stacking energy: -200.683 Base-Backbone interact. energy: -0.372 local terms energy: -245.402633 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -62.273 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -779.001299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.001299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.401299 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -179.641 Base-Backbone interact. energy: -0.257 local terms energy: -231.170481 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -56.589 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: 435 Temperature: 1.150000 Total energy: -719.738289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.738289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738289 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -173.508 Base-Backbone interact. energy: 2.557 local terms energy: -209.815828 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -688.988036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.988036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988036 (E_RNA) where: Base-Base interactions energy: -373.539 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.137 local terms energy: -198.312398 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -43.657 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -672.811593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.811593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211593 (E_RNA) where: Base-Base interactions energy: -371.687 where: short stacking energy: -163.643 Base-Backbone interact. energy: 3.845 local terms energy: -184.369173 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -38.815 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -668.530125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.530125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.130125 (E_RNA) where: Base-Base interactions energy: -366.407 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.820 local terms energy: -187.903049 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -44.374 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -624.254844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.254844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854844 (E_RNA) where: Base-Base interactions energy: -341.987 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.816 local terms energy: -168.052605 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -31.845 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: 436 Temperature: 0.900000 Total energy: -937.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.945970 (E_RNA) where: Base-Base interactions energy: -560.148 where: short stacking energy: -243.865 Base-Backbone interact. energy: -1.121 local terms energy: -253.676805 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -73.390 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: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -905.371356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.371356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.571356 (E_RNA) where: Base-Base interactions energy: -536.622 where: short stacking energy: -219.026 Base-Backbone interact. energy: -0.666 local terms energy: -249.283153 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -66.185 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -893.108460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.108460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.108460 (E_RNA) where: Base-Base interactions energy: -526.190 where: short stacking energy: -228.667 Base-Backbone interact. energy: -0.771 local terms energy: -249.147315 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -71.484 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -874.601910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.601910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.001910 (E_RNA) where: Base-Base interactions energy: -500.170 where: short stacking energy: -215.742 Base-Backbone interact. energy: -0.113 local terms energy: -253.718765 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -70.476 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: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -799.877690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.877690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.077690 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -194.266 Base-Backbone interact. energy: -0.786 local terms energy: -238.841700 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -57.210 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -691.122881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.122881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522881 (E_RNA) where: Base-Base interactions energy: -358.822 where: short stacking energy: -162.626 Base-Backbone interact. energy: 0.094 local terms energy: -211.794987 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -40.855 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -696.870610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.870610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070610 (E_RNA) where: Base-Base interactions energy: -378.949 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.596 local terms energy: -198.525114 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -656.484334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.484334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.284334 (E_RNA) where: Base-Base interactions energy: -346.661 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.771 local terms energy: -193.852144 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -41.768 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -660.164595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.164595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.364595 (E_RNA) where: Base-Base interactions energy: -337.386 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.722 local terms energy: -203.256493 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -36.205 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -647.239931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.239931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.439931 (E_RNA) where: Base-Base interactions energy: -341.629 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.358 local terms energy: -186.452787 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -39.497 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -955.571877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.571877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.971877 (E_RNA) where: Base-Base interactions energy: -573.278 where: short stacking energy: -229.038 Base-Backbone interact. energy: -0.772 local terms energy: -260.921738 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -70.650 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -925.031542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.031542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.431542 (E_RNA) where: Base-Base interactions energy: -544.253 where: short stacking energy: -249.845 Base-Backbone interact. energy: -3.277 local terms energy: -256.900845 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -74.668 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: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -884.319772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.319772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.919772 (E_RNA) where: Base-Base interactions energy: -524.343 where: short stacking energy: -219.444 Base-Backbone interact. energy: -0.396 local terms energy: -237.180669 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -69.073 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -844.843396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.843396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.043396 (E_RNA) where: Base-Base interactions energy: -489.641 where: short stacking energy: -225.454 Base-Backbone interact. energy: -0.262 local terms energy: -236.140279 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -64.154 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -789.136780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.136780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.736780 (E_RNA) where: Base-Base interactions energy: -443.317 where: short stacking energy: -184.997 Base-Backbone interact. energy: -0.278 local terms energy: -223.141922 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -49.718 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -712.419449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.419449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.619449 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.428 local terms energy: -194.526188 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -694.902213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.902213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302213 (E_RNA) where: Base-Base interactions energy: -358.636 where: short stacking energy: -160.665 Base-Backbone interact. energy: 0.053 local terms energy: -215.718710 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -656.623162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.623162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023162 (E_RNA) where: Base-Base interactions energy: -337.121 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.528 local terms energy: -198.374581 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -33.353 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -675.882999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.882999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.282999 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -154.647 Base-Backbone interact. energy: -1.005 local terms energy: -186.298622 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -39.247 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: 437 Temperature: 1.350000 Total energy: -618.826168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.826168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.226168 (E_RNA) where: Base-Base interactions energy: -333.098 where: short stacking energy: -144.286 Base-Backbone interact. energy: -0.059 local terms energy: -165.069422 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -26.834 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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -939.682477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.682477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.282477 (E_RNA) where: Base-Base interactions energy: -561.266 where: short stacking energy: -242.229 Base-Backbone interact. energy: -0.126 local terms energy: -255.890187 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -68.262 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: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -942.632992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.632992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.232992 (E_RNA) where: Base-Base interactions energy: -554.747 where: short stacking energy: -244.716 Base-Backbone interact. energy: -0.029 local terms energy: -265.456887 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -74.773 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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -882.626824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.626824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.226824 (E_RNA) where: Base-Base interactions energy: -517.270 where: short stacking energy: -220.302 Base-Backbone interact. energy: -1.139 local terms energy: -241.818203 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -68.767 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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -836.371671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.371671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.771671 (E_RNA) where: Base-Base interactions energy: -472.124 where: short stacking energy: -206.598 Base-Backbone interact. energy: 0.630 local terms energy: -244.278298 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -65.354 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -785.547547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.547547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.147547 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -188.244 Base-Backbone interact. energy: 0.276 local terms energy: -226.694644 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -54.535 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -713.632550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.632550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832550 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.585 local terms energy: -202.928358 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -686.019228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.019228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619228 (E_RNA) where: Base-Base interactions energy: -372.818 where: short stacking energy: -172.921 Base-Backbone interact. energy: 0.407 local terms energy: -191.207737 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -45.701 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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -648.662100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.662100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.862100 (E_RNA) where: Base-Base interactions energy: -338.767 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.465 local terms energy: -190.630633 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -32.675 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: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -696.290172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.290172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690172 (E_RNA) where: Base-Base interactions energy: -379.650 where: short stacking energy: -173.939 Base-Backbone interact. energy: -0.538 local terms energy: -195.501623 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -45.337 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: 438 Temperature: 1.350000 Total energy: -667.104184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.104184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504184 (E_RNA) where: Base-Base interactions energy: -357.339 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.688 local terms energy: -188.476922 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -46.057 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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -932.249212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.249212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.649212 (E_RNA) where: Base-Base interactions energy: -549.713 where: short stacking energy: -236.353 Base-Backbone interact. energy: -0.859 local terms energy: -261.077701 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -67.270 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -921.134345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.134345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.734345 (E_RNA) where: Base-Base interactions energy: -546.041 where: short stacking energy: -230.949 Base-Backbone interact. energy: -0.501 local terms energy: -252.191552 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -70.382 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -887.700511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.700511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.100511 (E_RNA) where: Base-Base interactions energy: -519.178 where: short stacking energy: -206.904 Base-Backbone interact. energy: -1.573 local terms energy: -246.349594 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -70.384 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -837.303516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.303516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.503516 (E_RNA) where: Base-Base interactions energy: -464.910 where: short stacking energy: -212.477 Base-Backbone interact. energy: -0.030 local terms energy: -253.563628 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -73.343 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -836.898826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.898826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.898826 (E_RNA) where: Base-Base interactions energy: -493.786 where: short stacking energy: -215.199 Base-Backbone interact. energy: 2.621 local terms energy: -228.733671 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -709.068239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.068239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.468239 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.512 local terms energy: -199.746442 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -43.552 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: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -698.400842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.400842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800842 (E_RNA) where: Base-Base interactions energy: -369.722 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.444 local terms energy: -207.634712 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -701.323527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.323527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723527 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.660 local terms energy: -207.658123 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -38.203 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -643.079103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.079103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.079103 (E_RNA) where: Base-Base interactions energy: -326.772 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.097 local terms energy: -208.209407 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -34.170 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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -636.632549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.632549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.432549 (E_RNA) where: Base-Base interactions energy: -345.733 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.864 local terms energy: -174.835617 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -34.867 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: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -929.818449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.818449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.418449 (E_RNA) where: Base-Base interactions energy: -560.296 where: short stacking energy: -229.950 Base-Backbone interact. energy: -0.831 local terms energy: -246.291443 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -66.474 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -903.396219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.396219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.796219 (E_RNA) where: Base-Base interactions energy: -542.688 where: short stacking energy: -219.029 Base-Backbone interact. energy: -2.622 local terms energy: -237.486120 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -61.715 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: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -858.699355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.699355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.099355 (E_RNA) where: Base-Base interactions energy: -493.236 where: short stacking energy: -198.282 Base-Backbone interact. energy: -1.158 local terms energy: -243.705589 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -808.745560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.745560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.345560 (E_RNA) where: Base-Base interactions energy: -456.843 where: short stacking energy: -185.509 Base-Backbone interact. energy: -2.014 local terms energy: -227.488886 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -47.672 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -812.211679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.211679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.011679 (E_RNA) where: Base-Base interactions energy: -476.600 where: short stacking energy: -221.098 Base-Backbone interact. energy: 1.799 local terms energy: -222.211205 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -719.147797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.147797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.147797 (E_RNA) where: Base-Base interactions energy: -383.637 where: short stacking energy: -166.222 Base-Backbone interact. energy: -1.884 local terms energy: -216.626592 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -702.316814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.316814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516814 (E_RNA) where: Base-Base interactions energy: -372.852 where: short stacking energy: -161.628 Base-Backbone interact. energy: 1.115 local terms energy: -211.779409 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -686.582214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.582214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.982214 (E_RNA) where: Base-Base interactions energy: -364.669 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.095 local terms energy: -201.218287 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.559 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -672.043691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.043691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.643691 (E_RNA) where: Base-Base interactions energy: -375.495 where: short stacking energy: -155.546 Base-Backbone interact. energy: 0.212 local terms energy: -174.360494 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -42.118 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -614.174975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.174975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.374975 (E_RNA) where: Base-Base interactions energy: -319.159 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.110 local terms energy: -176.105565 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -21.559 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -938.275983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.275983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.675983 (E_RNA) where: Base-Base interactions energy: -561.577 where: short stacking energy: -237.881 Base-Backbone interact. energy: -0.328 local terms energy: -255.771082 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -74.896 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: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -885.180408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.180408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.780408 (E_RNA) where: Base-Base interactions energy: -510.189 where: short stacking energy: -220.439 Base-Backbone interact. energy: -0.838 local terms energy: -251.753542 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -68.901 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -886.655042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.655042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.055042 (E_RNA) where: Base-Base interactions energy: -517.847 where: short stacking energy: -195.998 Base-Backbone interact. energy: -0.951 local terms energy: -247.257562 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -853.343006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.343006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.743006 (E_RNA) where: Base-Base interactions energy: -499.070 where: short stacking energy: -225.118 Base-Backbone interact. energy: -1.071 local terms energy: -232.601880 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -68.652 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -804.145486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.145486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.345486 (E_RNA) where: Base-Base interactions energy: -458.710 where: short stacking energy: -219.675 Base-Backbone interact. energy: -0.300 local terms energy: -235.334758 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -745.236022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.236022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.636022 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -182.204 Base-Backbone interact. energy: -1.066 local terms energy: -216.995398 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -714.336935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.336935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736935 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -179.551 Base-Backbone interact. energy: -0.299 local terms energy: -199.040005 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -702.621096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.621096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621096 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -177.635 Base-Backbone interact. energy: 0.499 local terms energy: -207.586268 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -56.127 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -667.235743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.235743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.835743 (E_RNA) where: Base-Base interactions energy: -356.797 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.369 local terms energy: -187.669837 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -39.295 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -628.733227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.733227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.133227 (E_RNA) where: Base-Base interactions energy: -330.944 where: short stacking energy: -134.637 Base-Backbone interact. energy: -0.492 local terms energy: -176.697136 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -37.555 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -941.150409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.150409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.550409 (E_RNA) where: Base-Base interactions energy: -563.651 where: short stacking energy: -249.196 Base-Backbone interact. energy: -1.124 local terms energy: -255.775653 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -70.795 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -878.511868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.511868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.111868 (E_RNA) where: Base-Base interactions energy: -518.396 where: short stacking energy: -221.810 Base-Backbone interact. energy: -0.675 local terms energy: -237.040980 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -70.576 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -883.246116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.246116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.646116 (E_RNA) where: Base-Base interactions energy: -502.813 where: short stacking energy: -241.270 Base-Backbone interact. energy: -0.909 local terms energy: -258.924344 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -78.919 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -849.921895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.921895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.921895 (E_RNA) where: Base-Base interactions energy: -493.122 where: short stacking energy: -206.160 Base-Backbone interact. energy: -0.709 local terms energy: -239.091309 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -781.641942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.641942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.041942 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -183.137 Base-Backbone interact. energy: -1.513 local terms energy: -217.333036 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -55.723 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -741.302855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.302855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.502855 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -188.664 Base-Backbone interact. energy: -0.644 local terms energy: -219.550238 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -59.224 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -704.453342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.453342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853342 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -154.544 Base-Backbone interact. energy: -1.249 local terms energy: -178.309805 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -669.944256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.944256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.344256 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -141.921 Base-Backbone interact. energy: -1.431 local terms energy: -195.369499 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -31.949 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -648.342748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.342748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.342748 (E_RNA) where: Base-Base interactions energy: -341.435 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.454 local terms energy: -189.454164 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -37.758 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -650.084339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.084339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.684339 (E_RNA) where: Base-Base interactions energy: -341.872 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.300 local terms energy: -185.512316 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -34.714 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: 443 Temperature: 0.900000 Total energy: -949.892356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.892356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.492356 (E_RNA) where: Base-Base interactions energy: -564.900 where: short stacking energy: -227.126 Base-Backbone interact. energy: -0.887 local terms energy: -261.705284 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -75.763 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -893.419389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.419389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.019389 (E_RNA) where: Base-Base interactions energy: -514.239 where: short stacking energy: -228.059 Base-Backbone interact. energy: 0.594 local terms energy: -257.374890 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -73.232 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: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -861.074410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.074410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.474410 (E_RNA) where: Base-Base interactions energy: -488.247 where: short stacking energy: -215.506 Base-Backbone interact. energy: -0.124 local terms energy: -252.104090 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -859.186379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.186379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.786379 (E_RNA) where: Base-Base interactions energy: -488.012 where: short stacking energy: -210.568 Base-Backbone interact. energy: -2.126 local terms energy: -246.648179 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -63.535 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: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -803.186523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.186523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.586523 (E_RNA) where: Base-Base interactions energy: -455.464 where: short stacking energy: -206.523 Base-Backbone interact. energy: -0.352 local terms energy: -226.770005 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -61.767 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -722.515822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.515822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.915822 (E_RNA) where: Base-Base interactions energy: -405.449 where: short stacking energy: -180.074 Base-Backbone interact. energy: 0.445 local terms energy: -196.911702 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -52.770 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: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -703.328368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.328368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728368 (E_RNA) where: Base-Base interactions energy: -372.739 where: short stacking energy: -154.992 Base-Backbone interact. energy: -1.616 local terms energy: -208.373459 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -676.772151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.772151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172151 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.654 local terms energy: -190.956892 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -666.192075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.192075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.392075 (E_RNA) where: Base-Base interactions energy: -377.676 where: short stacking energy: -167.231 Base-Backbone interact. energy: 6.397 local terms energy: -176.112556 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -39.496 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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -637.742247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.742247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.542247 (E_RNA) where: Base-Base interactions energy: -331.291 where: short stacking energy: -137.649 Base-Backbone interact. energy: -0.564 local terms energy: -190.687225 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -35.122 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -952.824785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.824785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.424785 (E_RNA) where: Base-Base interactions energy: -562.209 where: short stacking energy: -235.376 Base-Backbone interact. energy: -0.846 local terms energy: -267.369200 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -69.974 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: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -902.709114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.709114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.309114 (E_RNA) where: Base-Base interactions energy: -527.549 where: short stacking energy: -215.290 Base-Backbone interact. energy: -0.485 local terms energy: -252.275029 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -66.650 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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -852.488830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.488830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.088830 (E_RNA) where: Base-Base interactions energy: -497.587 where: short stacking energy: -214.433 Base-Backbone interact. energy: -1.604 local terms energy: -230.898222 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -58.832 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: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -843.727160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.727160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.327160 (E_RNA) where: Base-Base interactions energy: -484.712 where: short stacking energy: -205.246 Base-Backbone interact. energy: 0.446 local terms energy: -237.060920 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -64.864 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: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -835.623632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.623632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.823632 (E_RNA) where: Base-Base interactions energy: -468.982 where: short stacking energy: -201.467 Base-Backbone interact. energy: -0.032 local terms energy: -247.809314 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -64.378 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: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -693.855427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.855427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455427 (E_RNA) where: Base-Base interactions energy: -366.255 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.777 local terms energy: -204.423141 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -41.736 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: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -697.956940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.956940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.356940 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.790 local terms energy: -202.215738 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -665.377030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.377030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377030 (E_RNA) where: Base-Base interactions energy: -357.818 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.356 local terms energy: -190.202354 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -42.569 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: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -671.199580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.199580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.999580 (E_RNA) where: Base-Base interactions energy: -363.153 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.366 local terms energy: -192.481232 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -646.013868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.013868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.413868 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.992 local terms energy: -185.132349 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -36.357 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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -946.209216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.209216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.409216 (E_RNA) where: Base-Base interactions energy: -564.654 where: short stacking energy: -229.662 Base-Backbone interact. energy: -1.590 local terms energy: -261.164820 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -70.967 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -908.449760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.449760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.049760 (E_RNA) where: Base-Base interactions energy: -540.617 where: short stacking energy: -250.858 Base-Backbone interact. energy: 1.469 local terms energy: -255.901828 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -75.713 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -897.893946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.893946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.093946 (E_RNA) where: Base-Base interactions energy: -537.342 where: short stacking energy: -230.520 Base-Backbone interact. energy: 0.227 local terms energy: -241.978296 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -831.335619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.335619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.335619 (E_RNA) where: Base-Base interactions energy: -473.110 where: short stacking energy: -208.515 Base-Backbone interact. energy: 1.682 local terms energy: -242.907406 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -809.908901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.908901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.508901 (E_RNA) where: Base-Base interactions energy: -473.223 where: short stacking energy: -208.165 Base-Backbone interact. energy: -0.278 local terms energy: -214.007724 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -60.240 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -720.030308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.030308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230308 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -149.837 Base-Backbone interact. energy: 2.245 local terms energy: -205.237584 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -682.566918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.566918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166918 (E_RNA) where: Base-Base interactions energy: -359.413 where: short stacking energy: -167.403 Base-Backbone interact. energy: 1.263 local terms energy: -211.016249 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -671.915974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.915974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115974 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.584 local terms energy: -189.313306 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -46.948 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -697.091129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.091129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.091129 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.200 local terms energy: -215.347156 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -46.883 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: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -634.803555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.803555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.803555 (E_RNA) where: Base-Base interactions energy: -338.299 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.573 local terms energy: -178.931188 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -32.072 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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -916.345026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.345026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.745026 (E_RNA) where: Base-Base interactions energy: -540.653 where: short stacking energy: -227.748 Base-Backbone interact. energy: -0.153 local terms energy: -254.939672 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -72.708 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: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -932.427788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.427788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.027788 (E_RNA) where: Base-Base interactions energy: -562.337 where: short stacking energy: -245.338 Base-Backbone interact. energy: -1.225 local terms energy: -246.465670 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -68.212 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -900.755047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.755047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.155047 (E_RNA) where: Base-Base interactions energy: -531.650 where: short stacking energy: -217.450 Base-Backbone interact. energy: 0.405 local terms energy: -248.910370 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -834.744398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.744398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.144398 (E_RNA) where: Base-Base interactions energy: -490.582 where: short stacking energy: -220.128 Base-Backbone interact. energy: -1.370 local terms energy: -222.192983 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -63.907 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: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -793.800709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.800709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.800709 (E_RNA) where: Base-Base interactions energy: -446.132 where: short stacking energy: -192.166 Base-Backbone interact. energy: -0.044 local terms energy: -230.624990 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -720.601167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.601167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201167 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -184.555 Base-Backbone interact. energy: -0.450 local terms energy: -204.722301 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -58.586 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: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -688.319664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.319664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.719664 (E_RNA) where: Base-Base interactions energy: -360.924 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.350 local terms energy: -206.444945 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -661.603941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.603941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.003941 (E_RNA) where: Base-Base interactions energy: -349.692 where: short stacking energy: -138.542 Base-Backbone interact. energy: 3.103 local terms energy: -194.414242 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -31.360 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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -664.293646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.293646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.893646 (E_RNA) where: Base-Base interactions energy: -355.546 where: short stacking energy: -145.669 Base-Backbone interact. energy: -0.799 local terms energy: -185.548917 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -34.759 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: 446 Temperature: 1.350000 Total energy: -639.383649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.383649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.383649 (E_RNA) where: Base-Base interactions energy: -333.550 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.920 local terms energy: -187.913564 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -43.461 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -914.778990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.778990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.178990 (E_RNA) where: Base-Base interactions energy: -521.032 where: short stacking energy: -226.453 Base-Backbone interact. energy: -1.601 local terms energy: -271.545685 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -73.436 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: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -933.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.898783 (E_RNA) where: Base-Base interactions energy: -555.257 where: short stacking energy: -227.147 Base-Backbone interact. energy: -0.456 local terms energy: -255.186220 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -68.026 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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -887.221567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.221567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.621567 (E_RNA) where: Base-Base interactions energy: -532.962 where: short stacking energy: -220.649 Base-Backbone interact. energy: 2.042 local terms energy: -235.701985 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -841.752776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.752776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.952776 (E_RNA) where: Base-Base interactions energy: -484.355 where: short stacking energy: -207.743 Base-Backbone interact. energy: -0.445 local terms energy: -238.153225 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -65.677 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: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -824.390399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.390399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.990399 (E_RNA) where: Base-Base interactions energy: -457.562 where: short stacking energy: -191.736 Base-Backbone interact. energy: -0.486 local terms energy: -243.942425 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -54.702 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -729.389030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.389030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.189030 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -186.669 Base-Backbone interact. energy: -0.287 local terms energy: -211.336518 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -695.173052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.173052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573052 (E_RNA) where: Base-Base interactions energy: -367.976 where: short stacking energy: -163.933 Base-Backbone interact. energy: 1.006 local terms energy: -207.602662 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -672.510490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.510490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.710490 (E_RNA) where: Base-Base interactions energy: -350.797 where: short stacking energy: -152.513 Base-Backbone interact. energy: -2.122 local terms energy: -200.791478 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -32.096 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: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -660.074286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.074286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.274286 (E_RNA) where: Base-Base interactions energy: -359.873 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.197 local terms energy: -181.204440 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -644.274042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.274042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.274042 (E_RNA) where: Base-Base interactions energy: -350.874 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.442 local terms energy: -175.957202 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.244 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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -949.744140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.744140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.144140 (E_RNA) where: Base-Base interactions energy: -578.422 where: short stacking energy: -238.728 Base-Backbone interact. energy: -0.798 local terms energy: -249.923855 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -71.048 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: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -901.944395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.944395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.544395 (E_RNA) where: Base-Base interactions energy: -519.864 where: short stacking energy: -228.539 Base-Backbone interact. energy: -0.066 local terms energy: -259.613621 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -71.577 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -870.476510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.476510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.676510 (E_RNA) where: Base-Base interactions energy: -511.270 where: short stacking energy: -205.361 Base-Backbone interact. energy: 1.472 local terms energy: -241.877846 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -848.005659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.005659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.405659 (E_RNA) where: Base-Base interactions energy: -482.713 where: short stacking energy: -207.136 Base-Backbone interact. energy: 1.793 local terms energy: -246.485652 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -63.592 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -788.827878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.827878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.427878 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -183.885 Base-Backbone interact. energy: -0.295 local terms energy: -224.213498 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -53.821 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -724.488375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.488375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.688375 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -165.464 Base-Backbone interact. energy: -1.407 local terms energy: -221.224835 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -719.748641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.748641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.548641 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -173.097 Base-Backbone interact. energy: -1.110 local terms energy: -209.859183 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -41.658 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -672.450423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.450423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450423 (E_RNA) where: Base-Base interactions energy: -374.700 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.746 local terms energy: -180.003968 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -36.170 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -667.260179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.260179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.860179 (E_RNA) where: Base-Base interactions energy: -366.216 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.810 local terms energy: -186.833807 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -38.060 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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -661.574360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.574360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.774360 (E_RNA) where: Base-Base interactions energy: -352.455 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.842 local terms energy: -189.476989 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -41.639 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -955.153018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.153018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.753018 (E_RNA) where: Base-Base interactions energy: -563.396 where: short stacking energy: -232.466 Base-Backbone interact. energy: -1.245 local terms energy: -268.111909 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -73.363 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -905.435995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.435995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.035995 (E_RNA) where: Base-Base interactions energy: -523.079 where: short stacking energy: -221.837 Base-Backbone interact. energy: -1.198 local terms energy: -258.758971 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -75.963 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -904.329889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.329889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.729889 (E_RNA) where: Base-Base interactions energy: -529.507 where: short stacking energy: -225.633 Base-Backbone interact. energy: -0.808 local terms energy: -253.415366 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -71.498 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -799.288301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.288301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.488301 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -201.009 Base-Backbone interact. energy: -1.910 local terms energy: -243.002768 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -61.119 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: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -796.319072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.319072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.719072 (E_RNA) where: Base-Base interactions energy: -450.661 where: short stacking energy: -196.222 Base-Backbone interact. energy: 0.003 local terms energy: -225.061558 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -63.191 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: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -704.844930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.844930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.244930 (E_RNA) where: Base-Base interactions energy: -377.612 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.554 local terms energy: -206.079282 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -42.547 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -707.056513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.056513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.256513 (E_RNA) where: Base-Base interactions energy: -384.844 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.910 local terms energy: -202.502261 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -686.528374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.528374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.728374 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.113 local terms energy: -184.825867 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -39.307 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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -652.089222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.089222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.489222 (E_RNA) where: Base-Base interactions energy: -344.048 where: short stacking energy: -140.175 Base-Backbone interact. energy: -1.573 local terms energy: -185.868250 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -29.052 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -656.870814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.870814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.870814 (E_RNA) where: Base-Base interactions energy: -354.706 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.556 local terms energy: -184.608570 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -42.390 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -960.761538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.761538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.961538 (E_RNA) where: Base-Base interactions energy: -582.893 where: short stacking energy: -244.591 Base-Backbone interact. energy: -1.015 local terms energy: -258.053452 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -74.026 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -912.296440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.296440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.696440 (E_RNA) where: Base-Base interactions energy: -540.695 where: short stacking energy: -226.128 Base-Backbone interact. energy: 0.573 local terms energy: -251.575039 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -73.653 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: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -903.136228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.136228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.336228 (E_RNA) where: Base-Base interactions energy: -512.681 where: short stacking energy: -225.467 Base-Backbone interact. energy: -1.250 local terms energy: -270.405351 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -69.138 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -792.302745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.302745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.502745 (E_RNA) where: Base-Base interactions energy: -416.106 where: short stacking energy: -196.788 Base-Backbone interact. energy: -0.111 local terms energy: -257.285556 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -60.424 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: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -764.617953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.617953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.017953 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -176.893 Base-Backbone interact. energy: -0.259 local terms energy: -217.672911 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -49.552 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: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -721.929747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.929747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.329747 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -180.250 Base-Backbone interact. energy: -0.581 local terms energy: -206.708431 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -43.596 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -722.881406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.881406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281406 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -188.447 Base-Backbone interact. energy: 1.224 local terms energy: -211.466299 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -665.780977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.780977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.180977 (E_RNA) where: Base-Base interactions energy: -346.877 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.508 local terms energy: -197.796081 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -40.459 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: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -670.916493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.916493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.316493 (E_RNA) where: Base-Base interactions energy: -345.552 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.538 local terms energy: -204.226566 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -38.578 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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -635.599398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.599398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.999398 (E_RNA) where: Base-Base interactions energy: -332.079 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.446 local terms energy: -182.474240 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -33.013 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: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -947.553790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.553790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.953790 (E_RNA) where: Base-Base interactions energy: -568.687 where: short stacking energy: -241.867 Base-Backbone interact. energy: -0.673 local terms energy: -257.594353 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -72.330 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: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -913.132775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.132775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.332775 (E_RNA) where: Base-Base interactions energy: -541.938 where: short stacking energy: -211.428 Base-Backbone interact. energy: -0.074 local terms energy: -252.321143 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -67.223 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -871.315938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.315938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.515938 (E_RNA) where: Base-Base interactions energy: -505.076 where: short stacking energy: -231.001 Base-Backbone interact. energy: -0.414 local terms energy: -247.026231 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -801.694674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.694674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.294674 (E_RNA) where: Base-Base interactions energy: -455.866 where: short stacking energy: -204.681 Base-Backbone interact. energy: -0.213 local terms energy: -223.215297 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -65.480 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -761.497230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.497230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.897230 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -195.194 Base-Backbone interact. energy: 0.334 local terms energy: -220.774175 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -51.774 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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -708.551428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.551428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151428 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -186.211 Base-Backbone interact. energy: -1.242 local terms energy: -191.924753 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -39.067 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -736.539055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.539055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.939055 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -182.877 Base-Backbone interact. energy: -0.867 local terms energy: -203.390421 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -666.047176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.047176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647176 (E_RNA) where: Base-Base interactions energy: -348.798 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.627 local terms energy: -194.222076 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -41.892 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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -657.346418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.346418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.946418 (E_RNA) where: Base-Base interactions energy: -352.746 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.820 local terms energy: -181.381054 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -32.843 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: 451 Temperature: 1.350000 Total energy: -634.707046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.707046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.307046 (E_RNA) where: Base-Base interactions energy: -322.690 where: short stacking energy: -131.948 Base-Backbone interact. energy: -0.214 local terms energy: -189.403657 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -40.029 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: 452 Temperature: 0.900000 Total energy: -948.519303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.519303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.119303 (E_RNA) where: Base-Base interactions energy: -571.775 where: short stacking energy: -229.973 Base-Backbone interact. energy: -0.457 local terms energy: -253.887780 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -69.262 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: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -914.216801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.216801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.616801 (E_RNA) where: Base-Base interactions energy: -538.290 where: short stacking energy: -226.695 Base-Backbone interact. energy: -0.856 local terms energy: -254.470562 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -70.084 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -892.114809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.114809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.514809 (E_RNA) where: Base-Base interactions energy: -535.879 where: short stacking energy: -230.760 Base-Backbone interact. energy: -0.918 local terms energy: -234.717404 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -70.242 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -824.797215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.797215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.997215 (E_RNA) where: Base-Base interactions energy: -464.192 where: short stacking energy: -213.272 Base-Backbone interact. energy: -0.147 local terms energy: -241.658846 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -59.734 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -764.210526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.210526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.810526 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -177.965 Base-Backbone interact. energy: -0.504 local terms energy: -208.784935 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -56.814 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: 452 Temperature: 1.150000 Total energy: -704.630957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.630957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830957 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -171.219 Base-Backbone interact. energy: 1.084 local terms energy: -213.643313 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -773.455467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.455467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.855467 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -185.997 Base-Backbone interact. energy: -0.099 local terms energy: -231.930157 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -664.690364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.690364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890364 (E_RNA) where: Base-Base interactions energy: -347.794 where: short stacking energy: -145.609 Base-Backbone interact. energy: 1.417 local terms energy: -199.513320 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -44.177 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: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -648.029394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.029394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.429394 (E_RNA) where: Base-Base interactions energy: -346.666 where: short stacking energy: -146.074 Base-Backbone interact. energy: -1.162 local terms energy: -179.601432 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.180 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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -632.909476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.909476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.509476 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.329 local terms energy: -180.051133 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -32.582 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: 453 Temperature: 0.900000 Total energy: -938.890319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.890319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.490319 (E_RNA) where: Base-Base interactions energy: -550.530 where: short stacking energy: -238.199 Base-Backbone interact. energy: -0.666 local terms energy: -265.294494 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -76.818 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -893.524498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.524498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.124498 (E_RNA) where: Base-Base interactions energy: -522.184 where: short stacking energy: -218.408 Base-Backbone interact. energy: -0.219 local terms energy: -248.721673 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -68.507 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -868.664599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.664599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.264599 (E_RNA) where: Base-Base interactions energy: -491.368 where: short stacking energy: -207.512 Base-Backbone interact. energy: -1.632 local terms energy: -253.264614 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -65.256 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -801.217209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.217209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.217209 (E_RNA) where: Base-Base interactions energy: -460.942 where: short stacking energy: -211.396 Base-Backbone interact. energy: -0.086 local terms energy: -223.189740 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -756.458550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.458550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.258550 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -198.055 Base-Backbone interact. energy: -2.312 local terms energy: -212.400684 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -727.830280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.830280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030280 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -181.032 Base-Backbone interact. energy: 1.718 local terms energy: -217.573422 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -699.752953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.752953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.352953 (E_RNA) where: Base-Base interactions energy: -382.972 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.405 local terms energy: -193.976794 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -42.034 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: 453 Temperature: 1.250000 Total energy: -684.641743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.641743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841743 (E_RNA) where: Base-Base interactions energy: -354.141 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.223 local terms energy: -211.477890 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.037 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: 453 Temperature: 1.300000 Total energy: -648.610950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.610950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.010950 (E_RNA) where: Base-Base interactions energy: -334.963 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.248 local terms energy: -192.800395 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -28.542 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -631.171121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.171121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.771121 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.137 local terms energy: -165.678857 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -29.253 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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -926.696376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.696376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.296376 (E_RNA) where: Base-Base interactions energy: -544.379 where: short stacking energy: -235.343 Base-Backbone interact. energy: -0.861 local terms energy: -259.055943 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -70.060 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -935.326877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.326877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.926877 (E_RNA) where: Base-Base interactions energy: -547.375 where: short stacking energy: -240.796 Base-Backbone interact. energy: -0.922 local terms energy: -264.629202 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -73.580 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -888.226949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.226949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.626949 (E_RNA) where: Base-Base interactions energy: -520.506 where: short stacking energy: -216.636 Base-Backbone interact. energy: 0.505 local terms energy: -247.626093 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -72.073 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -789.716603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.716603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.316603 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -184.566 Base-Backbone interact. energy: 0.309 local terms energy: -230.288220 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -53.439 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: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -739.335187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.335187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.535187 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -189.471 Base-Backbone interact. energy: 1.909 local terms energy: -227.840959 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -50.852 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -740.167229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.167229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.567229 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.971 local terms energy: -224.309908 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -718.656580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.656580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.856580 (E_RNA) where: Base-Base interactions energy: -388.605 where: short stacking energy: -160.052 Base-Backbone interact. energy: 0.684 local terms energy: -211.935203 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -662.529980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.529980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.929980 (E_RNA) where: Base-Base interactions energy: -355.317 where: short stacking energy: -161.569 Base-Backbone interact. energy: -1.097 local terms energy: -185.515988 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -46.685 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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -657.891433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.891433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.091433 (E_RNA) where: Base-Base interactions energy: -351.371 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.631 local terms energy: -187.089235 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -42.491 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -645.308006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.308006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.508006 (E_RNA) where: Base-Base interactions energy: -334.547 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.697 local terms energy: -191.264195 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -37.674 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -915.002567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.002567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.402567 (E_RNA) where: Base-Base interactions energy: -532.402 where: short stacking energy: -231.861 Base-Backbone interact. energy: -0.609 local terms energy: -261.391428 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -74.878 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: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -924.752770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.752770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.352770 (E_RNA) where: Base-Base interactions energy: -555.723 where: short stacking energy: -244.116 Base-Backbone interact. energy: -0.518 local terms energy: -246.111860 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -70.256 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -879.194598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.194598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.594598 (E_RNA) where: Base-Base interactions energy: -513.074 where: short stacking energy: -228.521 Base-Backbone interact. energy: -1.620 local terms energy: -243.901153 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -67.029 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -781.520164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.520164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.120164 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -192.256 Base-Backbone interact. energy: -0.615 local terms energy: -233.915077 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -56.200 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -763.515420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.515420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.115420 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -188.752 Base-Backbone interact. energy: -2.524 local terms energy: -220.055222 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -59.720 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: 455 Temperature: 1.150000 Total energy: -750.458132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.458132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.658132 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.876 local terms energy: -225.282909 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -720.002272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.002272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202272 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.124 local terms energy: -220.248585 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -669.110804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.110804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.910804 (E_RNA) where: Base-Base interactions energy: -351.622 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.257 local terms energy: -202.031975 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -44.477 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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -666.655649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.655649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.255649 (E_RNA) where: Base-Base interactions energy: -364.234 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.271 local terms energy: -179.750217 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -36.575 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: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -632.217302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.217302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617302 (E_RNA) where: Base-Base interactions energy: -342.021 where: short stacking energy: -146.104 Base-Backbone interact. energy: -1.010 local terms energy: -168.586963 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -27.931 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: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -919.320786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.320786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.920786 (E_RNA) where: Base-Base interactions energy: -542.489 where: short stacking energy: -225.036 Base-Backbone interact. energy: -0.430 local terms energy: -254.002035 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -70.404 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: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -917.798620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.798620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.398620 (E_RNA) where: Base-Base interactions energy: -544.347 where: short stacking energy: -233.662 Base-Backbone interact. energy: 1.666 local terms energy: -252.717668 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -70.422 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -876.667538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.667538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.267538 (E_RNA) where: Base-Base interactions energy: -502.635 where: short stacking energy: -214.096 Base-Backbone interact. energy: -1.951 local terms energy: -249.681914 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -63.796 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -779.191216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.191216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.591216 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -186.234 Base-Backbone interact. energy: -0.631 local terms energy: -223.511602 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -54.246 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: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -774.500530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.500530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.900530 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -192.831 Base-Backbone interact. energy: 0.455 local terms energy: -226.267667 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -57.230 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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -756.406205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.406205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.006205 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -202.496 Base-Backbone interact. energy: -0.919 local terms energy: -194.211041 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -56.900 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -706.546405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.546405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146405 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -171.893 Base-Backbone interact. energy: 0.614 local terms energy: -192.548511 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -42.517 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -691.360316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.360316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.360316 (E_RNA) where: Base-Base interactions energy: -389.249 where: short stacking energy: -161.702 Base-Backbone interact. energy: 1.920 local terms energy: -187.031055 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -37.180 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -682.987452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.987452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.587452 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -157.546 Base-Backbone interact. energy: -1.801 local terms energy: -198.266990 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -44.490 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -613.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130575 (E_RNA) where: Base-Base interactions energy: -324.849 where: short stacking energy: -125.656 Base-Backbone interact. energy: -1.541 local terms energy: -166.739806 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -26.804 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: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -913.422593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.422593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.022593 (E_RNA) where: Base-Base interactions energy: -539.140 where: short stacking energy: -233.956 Base-Backbone interact. energy: 2.519 local terms energy: -254.401172 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -69.598 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: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -924.511976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.511976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.111976 (E_RNA) where: Base-Base interactions energy: -553.583 where: short stacking energy: -248.495 Base-Backbone interact. energy: -0.322 local terms energy: -248.207285 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -73.269 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -875.808800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.808800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.208800 (E_RNA) where: Base-Base interactions energy: -498.575 where: short stacking energy: -210.066 Base-Backbone interact. energy: -1.614 local terms energy: -255.020513 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -66.549 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -797.001463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.001463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.201463 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -205.711 Base-Backbone interact. energy: -0.609 local terms energy: -246.089009 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -62.217 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: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -779.873510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.873510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.073510 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -187.018 Base-Backbone interact. energy: -0.269 local terms energy: -236.670120 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -59.340 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: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -758.639516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.639516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.839516 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -173.255 Base-Backbone interact. energy: -1.789 local terms energy: -227.198675 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -717.583214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.583214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383214 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -177.831 Base-Backbone interact. energy: -1.692 local terms energy: -210.279752 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -657.797180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.797180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.997180 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -147.973 Base-Backbone interact. energy: -1.101 local terms energy: -179.809869 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -31.850 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: 457 Temperature: 1.300000 Total energy: -672.818249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.818249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.218249 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -154.788 Base-Backbone interact. energy: -1.811 local terms energy: -172.270592 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -39.205 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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -639.480839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.480839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.480839 (E_RNA) where: Base-Base interactions energy: -349.749 where: short stacking energy: -139.724 Base-Backbone interact. energy: -0.532 local terms energy: -172.199767 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -34.594 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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -938.533490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.533490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.133490 (E_RNA) where: Base-Base interactions energy: -541.752 where: short stacking energy: -226.357 Base-Backbone interact. energy: -0.099 local terms energy: -274.282812 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -72.398 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -895.331633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.331633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.731633 (E_RNA) where: Base-Base interactions energy: -526.744 where: short stacking energy: -218.989 Base-Backbone interact. energy: -0.430 local terms energy: -247.557374 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -65.584 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -907.093546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.093546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.693546 (E_RNA) where: Base-Base interactions energy: -530.607 where: short stacking energy: -244.010 Base-Backbone interact. energy: 1.734 local terms energy: -255.820238 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -73.578 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -779.233191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.233191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.633191 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -194.784 Base-Backbone interact. energy: -0.548 local terms energy: -223.272472 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -48.540 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -805.070000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.070000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.670000 (E_RNA) where: Base-Base interactions energy: -466.621 where: short stacking energy: -202.799 Base-Backbone interact. energy: -0.139 local terms energy: -215.910040 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -60.091 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: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -744.279336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.279336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.879336 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -184.700 Base-Backbone interact. energy: -1.231 local terms energy: -202.830727 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -51.298 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -667.008104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.008104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.808104 (E_RNA) where: Base-Base interactions energy: -357.746 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.315 local terms energy: -193.746583 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -46.546 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: 458 Temperature: 1.250000 Total energy: -668.257989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.257989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657989 (E_RNA) where: Base-Base interactions energy: -354.373 where: short stacking energy: -151.136 Base-Backbone interact. energy: 0.130 local terms energy: -193.414791 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -39.651 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -648.230966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.230966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.230966 (E_RNA) where: Base-Base interactions energy: -340.319 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.743 local terms energy: -190.168553 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -36.760 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -626.236696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.236696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.436696 (E_RNA) where: Base-Base interactions energy: -326.778 where: short stacking energy: -124.597 Base-Backbone interact. energy: 2.831 local terms energy: -183.489917 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -33.446 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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -939.382614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.382614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.782614 (E_RNA) where: Base-Base interactions energy: -560.287 where: short stacking energy: -240.234 Base-Backbone interact. energy: -0.706 local terms energy: -257.789348 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -73.588 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -909.645362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.645362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.245362 (E_RNA) where: Base-Base interactions energy: -534.909 where: short stacking energy: -237.699 Base-Backbone interact. energy: -1.534 local terms energy: -250.802349 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -70.424 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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -883.050046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.050046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.050046 (E_RNA) where: Base-Base interactions energy: -516.653 where: short stacking energy: -233.113 Base-Backbone interact. energy: -0.475 local terms energy: -248.922715 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -66.325 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -813.569234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.569234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.169234 (E_RNA) where: Base-Base interactions energy: -469.998 where: short stacking energy: -200.311 Base-Backbone interact. energy: 0.527 local terms energy: -221.698979 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -751.605743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.605743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.805743 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -186.252 Base-Backbone interact. energy: -0.417 local terms energy: -207.711535 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -47.768 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: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -776.316041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.316041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.316041 (E_RNA) where: Base-Base interactions energy: -448.317 where: short stacking energy: -187.688 Base-Backbone interact. energy: 0.924 local terms energy: -211.922996 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -670.606192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.606192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006192 (E_RNA) where: Base-Base interactions energy: -359.008 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.453 local terms energy: -190.544991 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -630.184961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.184961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.384961 (E_RNA) where: Base-Base interactions energy: -323.892 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.468 local terms energy: -187.024333 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -32.249 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: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -654.423284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.423284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.023284 (E_RNA) where: Base-Base interactions energy: -338.473 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.637 local terms energy: -192.912627 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -42.350 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: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -651.248671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.248671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.648671 (E_RNA) where: Base-Base interactions energy: -347.259 where: short stacking energy: -133.248 Base-Backbone interact. energy: 2.437 local terms energy: -185.826855 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -37.525 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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -947.977494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.977494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.577494 (E_RNA) where: Base-Base interactions energy: -571.076 where: short stacking energy: -231.421 Base-Backbone interact. energy: -0.305 local terms energy: -254.195733 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -71.242 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -910.786632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.786632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.386632 (E_RNA) where: Base-Base interactions energy: -540.587 where: short stacking energy: -238.864 Base-Backbone interact. energy: -1.763 local terms energy: -246.036622 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -71.236 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -882.466787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.466787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.866787 (E_RNA) where: Base-Base interactions energy: -523.471 where: short stacking energy: -219.317 Base-Backbone interact. energy: -1.040 local terms energy: -237.355310 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -816.398192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.398192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.598192 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.542 local terms energy: -249.239388 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -61.144 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -775.500278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.500278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.900278 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -172.407 Base-Backbone interact. energy: -2.056 local terms energy: -226.248576 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -50.281 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -743.823888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.823888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.223888 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -186.993 Base-Backbone interact. energy: -0.335 local terms energy: -195.907912 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -53.515 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: 460 Temperature: 1.200000 Total energy: -648.239792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.239792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839792 (E_RNA) where: Base-Base interactions energy: -349.070 where: short stacking energy: -140.514 Base-Backbone interact. energy: 1.559 local terms energy: -187.328174 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -44.846 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -666.141798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.141798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541798 (E_RNA) where: Base-Base interactions energy: -355.640 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.498 local terms energy: -189.403595 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -29.161 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: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -657.579672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.579672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.979672 (E_RNA) where: Base-Base interactions energy: -342.638 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.279 local terms energy: -194.062368 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -38.240 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: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -628.530890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.530890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.730890 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -124.334 Base-Backbone interact. energy: 1.888 local terms energy: -180.545430 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -21.331 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: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -947.360793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.360793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.960793 (E_RNA) where: Base-Base interactions energy: -572.842 where: short stacking energy: -240.198 Base-Backbone interact. energy: -1.162 local terms energy: -250.956801 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -71.322 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -904.261236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.261236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.861236 (E_RNA) where: Base-Base interactions energy: -522.005 where: short stacking energy: -237.586 Base-Backbone interact. energy: 2.308 local terms energy: -262.163898 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -69.523 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -877.484637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.484637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.884637 (E_RNA) where: Base-Base interactions energy: -507.182 where: short stacking energy: -202.711 Base-Backbone interact. energy: -0.300 local terms energy: -249.403172 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -826.835293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.835293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.235293 (E_RNA) where: Base-Base interactions energy: -467.187 where: short stacking energy: -208.417 Base-Backbone interact. energy: -0.766 local terms energy: -238.282627 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -65.461 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -812.197314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.197314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.597314 (E_RNA) where: Base-Base interactions energy: -458.409 where: short stacking energy: -199.022 Base-Backbone interact. energy: 1.532 local terms energy: -234.720555 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -60.592 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -687.429981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.429981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.029981 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -154.336 Base-Backbone interact. energy: 0.342 local terms energy: -194.451627 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -37.142 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -696.325311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.325311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325311 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -157.965 Base-Backbone interact. energy: 0.009 local terms energy: -192.738651 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -44.823 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: 461 Temperature: 1.250000 Total energy: -666.801836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.801836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.801836 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.115 local terms energy: -177.149904 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -39.068 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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -675.605127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.605127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005127 (E_RNA) where: Base-Base interactions energy: -363.596 where: short stacking energy: -156.024 Base-Backbone interact. energy: -1.103 local terms energy: -190.306764 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -40.336 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -635.186271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.186271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.986271 (E_RNA) where: Base-Base interactions energy: -334.780 where: short stacking energy: -148.393 Base-Backbone interact. energy: 2.321 local terms energy: -187.526844 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -47.475 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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -927.355397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.355397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.955397 (E_RNA) where: Base-Base interactions energy: -545.464 where: short stacking energy: -242.736 Base-Backbone interact. energy: 0.371 local terms energy: -259.862411 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -75.001 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -937.236092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.236092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.636092 (E_RNA) where: Base-Base interactions energy: -562.301 where: short stacking energy: -245.632 Base-Backbone interact. energy: -1.373 local terms energy: -252.962501 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -72.635 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -878.671665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.671665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.871665 (E_RNA) where: Base-Base interactions energy: -507.674 where: short stacking energy: -231.036 Base-Backbone interact. energy: 0.850 local terms energy: -253.048304 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -810.118371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.118371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.718371 (E_RNA) where: Base-Base interactions energy: -456.219 where: short stacking energy: -204.629 Base-Backbone interact. energy: -1.000 local terms energy: -230.499302 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -64.581 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -792.037577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.037577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.237577 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -188.830 Base-Backbone interact. energy: -0.311 local terms energy: -224.072840 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -55.247 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: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -707.746674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.746674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.746674 (E_RNA) where: Base-Base interactions energy: -387.944 where: short stacking energy: -160.504 Base-Backbone interact. energy: 0.999 local terms energy: -203.802189 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -716.996114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.996114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396114 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -173.345 Base-Backbone interact. energy: 1.586 local terms energy: -190.446345 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -677.060205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.060205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460205 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.298 local terms energy: -194.942106 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -679.912320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.912320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312320 (E_RNA) where: Base-Base interactions energy: -366.837 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.308 local terms energy: -192.166670 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -45.999 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -636.343518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.343518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943518 (E_RNA) where: Base-Base interactions energy: -346.264 where: short stacking energy: -139.374 Base-Backbone interact. energy: 0.813 local terms energy: -168.493158 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -33.666 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: 463 Temperature: 0.900000 Total energy: -932.533278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.533278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.933278 (E_RNA) where: Base-Base interactions energy: -545.722 where: short stacking energy: -256.013 Base-Backbone interact. energy: -1.054 local terms energy: -265.157070 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -74.997 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: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -917.447030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.447030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.047030 (E_RNA) where: Base-Base interactions energy: -550.624 where: short stacking energy: -239.385 Base-Backbone interact. energy: -0.410 local terms energy: -244.013051 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -68.571 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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -885.562432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.562432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.762432 (E_RNA) where: Base-Base interactions energy: -520.536 where: short stacking energy: -233.507 Base-Backbone interact. energy: -0.581 local terms energy: -245.645307 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -798.930149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.930149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.930149 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -207.182 Base-Backbone interact. energy: -0.424 local terms energy: -243.861792 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -784.196978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.196978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.796978 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -183.471 Base-Backbone interact. energy: -0.767 local terms energy: -236.307815 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -56.059 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: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -701.915240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.915240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115240 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.289 local terms energy: -207.582502 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -677.384868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.384868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384869 (E_RNA) where: Base-Base interactions energy: -359.172 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.504 local terms energy: -200.708997 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -45.549 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: 463 Temperature: 1.250000 Total energy: -685.335593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.335593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735593 (E_RNA) where: Base-Base interactions energy: -361.282 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.755 local terms energy: -202.699287 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -658.115390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.115390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515390 (E_RNA) where: Base-Base interactions energy: -351.551 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.660 local terms energy: -185.304023 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -40.953 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: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -635.184336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.184336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.984336 (E_RNA) where: Base-Base interactions energy: -333.176 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.639 local terms energy: -186.169540 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -947.821430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.821430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.221430 (E_RNA) where: Base-Base interactions energy: -571.611 where: short stacking energy: -242.945 Base-Backbone interact. energy: -2.061 local terms energy: -253.549154 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -72.812 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: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -918.487361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.487361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.087361 (E_RNA) where: Base-Base interactions energy: -552.826 where: short stacking energy: -242.834 Base-Backbone interact. energy: -0.994 local terms energy: -242.267009 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -71.913 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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -894.827068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.827068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.027068 (E_RNA) where: Base-Base interactions energy: -522.363 where: short stacking energy: -222.304 Base-Backbone interact. energy: 0.201 local terms energy: -253.865349 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -794.575605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.575605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.175605 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -206.927 Base-Backbone interact. energy: -0.156 local terms energy: -235.659438 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -65.615 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: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -778.164245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.164245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.764245 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -206.023 Base-Backbone interact. energy: 1.031 local terms energy: -217.614607 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -60.156 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: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -721.431163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831163 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -182.742 Base-Backbone interact. energy: 1.149 local terms energy: -208.524665 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -47.739 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: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -686.277841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.277841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.477841 (E_RNA) where: Base-Base interactions energy: -372.007 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.451 local terms energy: -195.019604 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -649.165623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.165623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965623 (E_RNA) where: Base-Base interactions energy: -350.981 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.010 local terms energy: -182.974775 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.532 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: 464 Temperature: 1.300000 Total energy: -628.102765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.102765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.302765 (E_RNA) where: Base-Base interactions energy: -326.246 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.451 local terms energy: -182.606025 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -641.617214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.617214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.017214 (E_RNA) where: Base-Base interactions energy: -339.892 where: short stacking energy: -146.314 Base-Backbone interact. energy: -1.125 local terms energy: -180.000529 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -42.800 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: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -950.664216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.664216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.264216 (E_RNA) where: Base-Base interactions energy: -568.221 where: short stacking energy: -247.024 Base-Backbone interact. energy: -0.623 local terms energy: -259.420018 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -73.546 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -906.243713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.243713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.843713 (E_RNA) where: Base-Base interactions energy: -535.122 where: short stacking energy: -229.295 Base-Backbone interact. energy: -0.550 local terms energy: -248.171905 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -66.103 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -895.542966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.542966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.142966 (E_RNA) where: Base-Base interactions energy: -536.829 where: short stacking energy: -231.712 Base-Backbone interact. energy: -0.807 local terms energy: -235.506867 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -71.233 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -806.119341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.119341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.519341 (E_RNA) where: Base-Base interactions energy: -462.653 where: short stacking energy: -200.689 Base-Backbone interact. energy: -0.367 local terms energy: -222.498564 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -60.596 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -785.329158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.329158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.529158 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -200.808 Base-Backbone interact. energy: -1.276 local terms energy: -226.159084 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -56.908 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -720.678988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.678988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078988 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -166.763 Base-Backbone interact. energy: -1.758 local terms energy: -215.992837 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.884 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -695.279585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.279585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479585 (E_RNA) where: Base-Base interactions energy: -383.106 where: short stacking energy: -155.181 Base-Backbone interact. energy: 0.557 local terms energy: -193.930737 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -654.269675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.269675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.869675 (E_RNA) where: Base-Base interactions energy: -331.198 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.300 local terms energy: -200.372032 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -29.230 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -603.717936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.717936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.517936 (E_RNA) where: Base-Base interactions energy: -312.442 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.546 local terms energy: -175.530364 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -650.984291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.984291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184291 (E_RNA) where: Base-Base interactions energy: -349.841 where: short stacking energy: -146.983 Base-Backbone interact. energy: -1.017 local terms energy: -181.325592 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -45.007 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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -968.135197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.135197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.735197 (E_RNA) where: Base-Base interactions energy: -569.026 where: short stacking energy: -243.844 Base-Backbone interact. energy: -0.692 local terms energy: -276.016665 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -77.307 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: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -917.709919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.709919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.309919 (E_RNA) where: Base-Base interactions energy: -536.078 where: short stacking energy: -234.750 Base-Backbone interact. energy: -1.292 local terms energy: -257.940645 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -68.702 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -894.569580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.569580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.969580 (E_RNA) where: Base-Base interactions energy: -512.829 where: short stacking energy: -231.491 Base-Backbone interact. energy: -1.522 local terms energy: -259.619071 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -69.808 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -847.929249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.929249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.329249 (E_RNA) where: Base-Base interactions energy: -488.356 where: short stacking energy: -219.072 Base-Backbone interact. energy: -0.273 local terms energy: -238.701093 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -62.440 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: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -783.040465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.040465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.440465 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -188.627 Base-Backbone interact. energy: 1.075 local terms energy: -219.062154 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -47.768 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -758.992866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.992866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.592866 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -180.156 Base-Backbone interact. energy: -0.357 local terms energy: -215.301975 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -43.821 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: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -700.442592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.442592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.042592 (E_RNA) where: Base-Base interactions energy: -380.997 where: short stacking energy: -155.534 Base-Backbone interact. energy: -1.002 local terms energy: -196.043558 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -38.908 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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -661.981387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.981387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.181387 (E_RNA) where: Base-Base interactions energy: -358.291 where: short stacking energy: -164.575 Base-Backbone interact. energy: -1.450 local terms energy: -183.439992 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -46.766 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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -662.623287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.623287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.823287 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.530 local terms energy: -188.115979 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -42.087 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: 466 Temperature: 1.350000 Total energy: -601.893664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.893664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.093664 (E_RNA) where: Base-Base interactions energy: -329.055 where: short stacking energy: -146.704 Base-Backbone interact. energy: 0.746 local terms energy: -163.784025 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -38.403 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: 467 Temperature: 0.900000 Total energy: -949.388670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.388670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.788670 (E_RNA) where: Base-Base interactions energy: -569.652 where: short stacking energy: -239.465 Base-Backbone interact. energy: -0.705 local terms energy: -258.431712 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -64.548 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -916.841497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.841497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.441497 (E_RNA) where: Base-Base interactions energy: -530.601 where: short stacking energy: -239.530 Base-Backbone interact. energy: -1.486 local terms energy: -262.353901 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -69.843 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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -891.442308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.442308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.842308 (E_RNA) where: Base-Base interactions energy: -506.631 where: short stacking energy: -219.612 Base-Backbone interact. energy: -1.807 local terms energy: -262.403849 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -843.092716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.092716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.692716 (E_RNA) where: Base-Base interactions energy: -471.407 where: short stacking energy: -210.941 Base-Backbone interact. energy: -0.488 local terms energy: -248.797597 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -69.803 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -734.183663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.183663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.183663 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.627 local terms energy: -208.815476 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -751.708636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.708636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.908636 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -188.455 Base-Backbone interact. energy: 0.368 local terms energy: -222.700636 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -717.978632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.978632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178632 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -170.717 Base-Backbone interact. energy: -1.139 local terms energy: -194.741247 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -660.645587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.645587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.045587 (E_RNA) where: Base-Base interactions energy: -354.984 where: short stacking energy: -148.373 Base-Backbone interact. energy: -1.526 local terms energy: -183.535034 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -36.574 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -645.595571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.595571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.995571 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -150.473 Base-Backbone interact. energy: 0.430 local terms energy: -172.803471 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -37.788 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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -585.220578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.020578 (E_RNA) where: Base-Base interactions energy: -302.926 where: short stacking energy: -134.985 Base-Backbone interact. energy: -0.954 local terms energy: -175.140532 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -36.198 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -945.108440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.108440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.708440 (E_RNA) where: Base-Base interactions energy: -561.026 where: short stacking energy: -242.742 Base-Backbone interact. energy: -0.849 local terms energy: -260.832701 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -70.003 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: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -919.978572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.978572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.378572 (E_RNA) where: Base-Base interactions energy: -553.203 where: short stacking energy: -236.175 Base-Backbone interact. energy: 0.338 local terms energy: -246.514280 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -71.943 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -861.510232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.510232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.910232 (E_RNA) where: Base-Base interactions energy: -478.820 where: short stacking energy: -211.712 Base-Backbone interact. energy: 0.025 local terms energy: -262.116004 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -856.652808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.652808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.052808 (E_RNA) where: Base-Base interactions energy: -485.843 where: short stacking energy: -201.684 Base-Backbone interact. energy: 1.730 local terms energy: -251.939560 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -65.885 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: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -789.564995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.564995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.564995 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -184.218 Base-Backbone interact. energy: -0.999 local terms energy: -244.509947 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -767.452142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.452142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.652142 (E_RNA) where: Base-Base interactions energy: -431.246 where: short stacking energy: -190.514 Base-Backbone interact. energy: -0.380 local terms energy: -217.026853 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -690.615546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.615546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.615546 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -163.896 Base-Backbone interact. energy: 5.016 local terms energy: -203.716029 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -38.483 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: 468 Temperature: 1.250000 Total energy: -656.185998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.185998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.385998 (E_RNA) where: Base-Base interactions energy: -361.876 where: short stacking energy: -140.606 Base-Backbone interact. energy: -2.037 local terms energy: -173.473187 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -28.417 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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -597.687039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.687039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.487039 (E_RNA) where: Base-Base interactions energy: -301.212 where: short stacking energy: -131.211 Base-Backbone interact. energy: 0.452 local terms energy: -190.726512 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -33.744 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -635.901355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.901355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.301355 (E_RNA) where: Base-Base interactions energy: -328.764 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.064 local terms energy: -186.473511 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -34.872 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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -966.122130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.122130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.722130 (E_RNA) where: Base-Base interactions energy: -579.444 where: short stacking energy: -241.648 Base-Backbone interact. energy: -0.954 local terms energy: -263.324913 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -73.979 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: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -898.990311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.990311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.390311 (E_RNA) where: Base-Base interactions energy: -535.760 where: short stacking energy: -227.850 Base-Backbone interact. energy: 0.513 local terms energy: -243.142772 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -63.572 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -859.229871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.229871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.829871 (E_RNA) where: Base-Base interactions energy: -482.905 where: short stacking energy: -221.381 Base-Backbone interact. energy: 0.203 local terms energy: -254.127853 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -72.202 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -873.127917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.127917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.527917 (E_RNA) where: Base-Base interactions energy: -501.873 where: short stacking energy: -203.611 Base-Backbone interact. energy: -0.531 local terms energy: -250.124000 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -69.640 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: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -817.193972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.193972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.593972 (E_RNA) where: Base-Base interactions energy: -466.812 where: short stacking energy: -212.065 Base-Backbone interact. energy: -1.219 local terms energy: -228.563067 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -64.176 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: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -770.226391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.226391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.426391 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -180.822 Base-Backbone interact. energy: -0.683 local terms energy: -222.931442 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -686.653288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.653288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.653288 (E_RNA) where: Base-Base interactions energy: -354.951 where: short stacking energy: -146.424 Base-Backbone interact. energy: 1.140 local terms energy: -215.842604 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -42.864 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: 469 Temperature: 1.250000 Total energy: -673.569925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.569925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.369925 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.211 local terms energy: -191.784054 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -38.377 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: 469 Temperature: 1.300000 Total energy: -641.637359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.637359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.037359 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -150.722 Base-Backbone interact. energy: 1.241 local terms energy: -193.804343 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -41.562 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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -646.082182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.082182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.282182 (E_RNA) where: Base-Base interactions energy: -348.297 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.390 local terms energy: -178.594559 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -40.817 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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -952.489777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.489777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.089777 (E_RNA) where: Base-Base interactions energy: -555.585 where: short stacking energy: -237.046 Base-Backbone interact. energy: -0.358 local terms energy: -274.146736 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -71.984 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: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -897.749077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.749077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.349077 (E_RNA) where: Base-Base interactions energy: -518.996 where: short stacking energy: -225.119 Base-Backbone interact. energy: -0.491 local terms energy: -255.861829 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -65.739 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -889.839240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.839240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.439240 (E_RNA) where: Base-Base interactions energy: -524.641 where: short stacking energy: -219.272 Base-Backbone interact. energy: -0.389 local terms energy: -242.408810 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -63.260 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: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -815.128868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.128868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.328868 (E_RNA) where: Base-Base interactions energy: -457.841 where: short stacking energy: -206.396 Base-Backbone interact. energy: -0.606 local terms energy: -237.882217 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -58.666 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -814.159379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.159379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.759379 (E_RNA) where: Base-Base interactions energy: -457.551 where: short stacking energy: -216.406 Base-Backbone interact. energy: -0.937 local terms energy: -233.271412 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -62.121 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: 470 Temperature: 1.150000 Total energy: -794.969790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.969790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.569790 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -197.747 Base-Backbone interact. energy: -0.061 local terms energy: -225.555864 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -62.272 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -717.950718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.950718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.550718 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -174.155 Base-Backbone interact. energy: 0.133 local terms energy: -201.304605 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -48.910 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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -636.693567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.693567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.893567 (E_RNA) where: Base-Base interactions energy: -335.175 where: short stacking energy: -147.746 Base-Backbone interact. energy: 0.866 local terms energy: -183.584725 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -33.279 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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -644.741862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.741862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.541862 (E_RNA) where: Base-Base interactions energy: -338.837 where: short stacking energy: -146.080 Base-Backbone interact. energy: 1.651 local terms energy: -192.356557 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -30.641 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: 470 Temperature: 1.350000 Total energy: -624.902846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.902846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902846 (E_RNA) where: Base-Base interactions energy: -346.315 where: short stacking energy: -149.792 Base-Backbone interact. energy: 0.358 local terms energy: -170.945268 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -37.053 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: 471 Temperature: 0.900000 Total energy: -960.506172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.506172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.106172 (E_RNA) where: Base-Base interactions energy: -577.945 where: short stacking energy: -233.505 Base-Backbone interact. energy: 0.288 local terms energy: -260.448870 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -70.196 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: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -898.847897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.847897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.247897 (E_RNA) where: Base-Base interactions energy: -526.576 where: short stacking energy: -222.372 Base-Backbone interact. energy: -0.074 local terms energy: -251.598598 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -69.950 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -872.748854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.748854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.948854 (E_RNA) where: Base-Base interactions energy: -510.548 where: short stacking energy: -205.766 Base-Backbone interact. energy: -0.143 local terms energy: -243.258646 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -832.297125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.297125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.697125 (E_RNA) where: Base-Base interactions energy: -471.248 where: short stacking energy: -217.412 Base-Backbone interact. energy: -0.234 local terms energy: -240.214578 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -68.062 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: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -803.472449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.472449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.672449 (E_RNA) where: Base-Base interactions energy: -451.859 where: short stacking energy: -191.111 Base-Backbone interact. energy: -0.339 local terms energy: -232.474878 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -58.501 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -792.980152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.980152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.380152 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -197.824 Base-Backbone interact. energy: -0.455 local terms energy: -226.039837 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -66.701 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -700.211896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.211896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611896 (E_RNA) where: Base-Base interactions energy: -375.880 where: short stacking energy: -151.784 Base-Backbone interact. energy: -1.300 local terms energy: -202.432564 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -696.686539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.686539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286539 (E_RNA) where: Base-Base interactions energy: -377.180 where: short stacking energy: -178.904 Base-Backbone interact. energy: 2.097 local terms energy: -199.203209 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -49.332 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: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -646.571345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.571345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.771345 (E_RNA) where: Base-Base interactions energy: -342.242 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.454 local terms energy: -185.075444 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -38.412 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: 471 Temperature: 1.350000 Total energy: -604.872902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.872902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.072902 (E_RNA) where: Base-Base interactions energy: -326.035 where: short stacking energy: -131.200 Base-Backbone interact. energy: 0.119 local terms energy: -169.156894 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.741 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: 472 Temperature: 0.900000 Total energy: -956.323909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.323909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.923909 (E_RNA) where: Base-Base interactions energy: -583.742 where: short stacking energy: -252.800 Base-Backbone interact. energy: -3.024 local terms energy: -247.157541 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -77.754 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: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -905.702021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.702021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.302021 (E_RNA) where: Base-Base interactions energy: -518.141 where: short stacking energy: -216.058 Base-Backbone interact. energy: -0.216 local terms energy: -264.945254 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -72.222 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -877.015670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.215670 (E_RNA) where: Base-Base interactions energy: -515.428 where: short stacking energy: -229.741 Base-Backbone interact. energy: -0.580 local terms energy: -242.207082 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -856.763036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.763036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.363036 (E_RNA) where: Base-Base interactions energy: -480.277 where: short stacking energy: -206.412 Base-Backbone interact. energy: -0.173 local terms energy: -253.913242 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -71.525 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: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -822.205194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.205194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.405194 (E_RNA) where: Base-Base interactions energy: -468.842 where: short stacking energy: -218.741 Base-Backbone interact. energy: -1.384 local terms energy: -233.178945 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -72.764 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -792.838809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.838809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.038809 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -190.678 Base-Backbone interact. energy: -0.375 local terms energy: -228.683024 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -715.286089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.286089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886089 (E_RNA) where: Base-Base interactions energy: -383.000 where: short stacking energy: -166.453 Base-Backbone interact. energy: 0.597 local terms energy: -210.482495 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -45.735 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: 472 Temperature: 1.250000 Total energy: -696.617641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.617641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017641 (E_RNA) where: Base-Base interactions energy: -372.477 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.552 local terms energy: -202.988612 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -41.403 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: 472 Temperature: 1.300000 Total energy: -635.687501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.687501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.687501 (E_RNA) where: Base-Base interactions energy: -329.538 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.932 local terms energy: -188.217334 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -39.170 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -620.568252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.568252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.768252 (E_RNA) where: Base-Base interactions energy: -318.782 where: short stacking energy: -122.840 Base-Backbone interact. energy: -2.026 local terms energy: -180.960166 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -31.168 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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -946.496101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.496101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.496101 (E_RNA) where: Base-Base interactions energy: -562.212 where: short stacking energy: -247.022 Base-Backbone interact. energy: -0.892 local terms energy: -266.391927 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -72.916 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -916.781525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.781525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.981525 (E_RNA) where: Base-Base interactions energy: -538.134 where: short stacking energy: -236.049 Base-Backbone interact. energy: 0.074 local terms energy: -259.921713 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -66.529 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -910.562521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.562521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.962521 (E_RNA) where: Base-Base interactions energy: -535.069 where: short stacking energy: -218.996 Base-Backbone interact. energy: -0.651 local terms energy: -254.242725 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -829.748188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.748188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.348188 (E_RNA) where: Base-Base interactions energy: -461.598 where: short stacking energy: -191.832 Base-Backbone interact. energy: -0.139 local terms energy: -245.610787 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -57.875 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -812.257421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.257421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.857421 (E_RNA) where: Base-Base interactions energy: -461.131 where: short stacking energy: -186.563 Base-Backbone interact. energy: -0.394 local terms energy: -228.332328 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -54.783 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -786.907712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.907712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.507712 (E_RNA) where: Base-Base interactions energy: -457.284 where: short stacking energy: -199.820 Base-Backbone interact. energy: -1.729 local terms energy: -205.494958 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -66.549 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: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -709.652594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.652594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052594 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -160.953 Base-Backbone interact. energy: 1.377 local terms energy: -218.453733 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -652.544032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.544032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.944032 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -143.027 Base-Backbone interact. energy: -1.252 local terms energy: -177.443222 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -673.740079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.740079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340079 (E_RNA) where: Base-Base interactions energy: -362.995 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.764 local terms energy: -196.581238 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -43.240 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -619.887796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.887796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.087796 (E_RNA) where: Base-Base interactions energy: -315.133 where: short stacking energy: -128.845 Base-Backbone interact. energy: -0.238 local terms energy: -185.716948 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -24.771 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: 474 Temperature: 0.900000 Total energy: -935.922484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.922484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.522484 (E_RNA) where: Base-Base interactions energy: -542.805 where: short stacking energy: -237.416 Base-Backbone interact. energy: -0.691 local terms energy: -270.026416 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -79.550 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: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -938.145314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.145314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.745314 (E_RNA) where: Base-Base interactions energy: -565.368 where: short stacking energy: -226.678 Base-Backbone interact. energy: -0.652 local terms energy: -249.725674 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -67.986 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -872.255979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.255979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.855979 (E_RNA) where: Base-Base interactions energy: -508.384 where: short stacking energy: -220.781 Base-Backbone interact. energy: -1.120 local terms energy: -240.351875 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -63.963 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -801.033064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.033064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.433064 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -184.929 Base-Backbone interact. energy: -1.198 local terms energy: -237.696323 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -58.967 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: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -758.701835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.301835 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -166.045 Base-Backbone interact. energy: -1.204 local terms energy: -210.916297 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -43.261 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -791.179608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.179608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.579608 (E_RNA) where: Base-Base interactions energy: -456.963 where: short stacking energy: -206.585 Base-Backbone interact. energy: 0.712 local terms energy: -214.328200 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -62.858 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: 474 Temperature: 1.200000 Total energy: -703.674161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.674161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674161 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.391 local terms energy: -203.756872 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -44.829 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: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -654.760194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.760194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.360194 (E_RNA) where: Base-Base interactions energy: -361.081 where: short stacking energy: -138.934 Base-Backbone interact. energy: -1.018 local terms energy: -179.260819 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -25.859 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: 474 Temperature: 1.300000 Total energy: -655.201052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.201052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.201052 (E_RNA) where: Base-Base interactions energy: -369.324 where: short stacking energy: -169.977 Base-Backbone interact. energy: 1.716 local terms energy: -170.593054 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -40.354 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -598.966402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.366402 (E_RNA) where: Base-Base interactions energy: -302.965 where: short stacking energy: -131.121 Base-Backbone interact. energy: -0.673 local terms energy: -174.729033 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -24.043 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: 475 Temperature: 0.900000 Total energy: -929.312311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.312311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.712311 (E_RNA) where: Base-Base interactions energy: -556.168 where: short stacking energy: -254.193 Base-Backbone interact. energy: -0.039 local terms energy: -252.505053 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -75.747 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -928.715954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.715954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.315954 (E_RNA) where: Base-Base interactions energy: -552.652 where: short stacking energy: -224.241 Base-Backbone interact. energy: -0.444 local terms energy: -253.220023 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -63.239 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: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -866.248151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.248151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.648151 (E_RNA) where: Base-Base interactions energy: -523.046 where: short stacking energy: -203.338 Base-Backbone interact. energy: 0.045 local terms energy: -222.647154 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -796.258223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.258223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.258223 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -206.583 Base-Backbone interact. energy: -0.397 local terms energy: -235.891866 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -766.125020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.125020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.525020 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -188.316 Base-Backbone interact. energy: -0.883 local terms energy: -229.246708 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -765.579534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.579534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.979534 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -179.987 Base-Backbone interact. energy: -2.311 local terms energy: -207.229167 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -59.190 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: 475 Temperature: 1.200000 Total energy: -693.514596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.514596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114596 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.293 local terms energy: -182.640488 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -36.906 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -664.240387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.240387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040387 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -141.619 Base-Backbone interact. energy: -0.500 local terms energy: -172.354967 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -38.561 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: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -677.303760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.303760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703760 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.983 local terms energy: -206.247635 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -40.997 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: 475 Temperature: 1.350000 Total energy: -601.705055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.105055 (E_RNA) where: Base-Base interactions energy: -320.861 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.322 local terms energy: -159.922080 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -33.250 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -939.217429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.217429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.817429 (E_RNA) where: Base-Base interactions energy: -571.604 where: short stacking energy: -232.385 Base-Backbone interact. energy: -0.539 local terms energy: -244.675052 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -69.530 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -913.072153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.072153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.672153 (E_RNA) where: Base-Base interactions energy: -534.830 where: short stacking energy: -232.270 Base-Backbone interact. energy: -0.010 local terms energy: -255.832356 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -76.126 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -878.065479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.065479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.265479 (E_RNA) where: Base-Base interactions energy: -504.100 where: short stacking energy: -214.630 Base-Backbone interact. energy: 0.627 local terms energy: -255.792596 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -782.882130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.882130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.482130 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -201.170 Base-Backbone interact. energy: 0.723 local terms energy: -230.401262 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -61.080 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: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -833.866575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.866575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.466575 (E_RNA) where: Base-Base interactions energy: -471.393 where: short stacking energy: -199.967 Base-Backbone interact. energy: -0.977 local terms energy: -239.096609 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -62.892 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: 476 Temperature: 1.150000 Total energy: -736.078687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.078687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.478687 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -192.757 Base-Backbone interact. energy: -0.275 local terms energy: -225.100072 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -60.072 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: 476 Temperature: 1.200000 Total energy: -689.780931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.780931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780931 (E_RNA) where: Base-Base interactions energy: -375.520 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.648 local terms energy: -196.613107 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -42.835 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: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -674.506718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.506718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306718 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.799 local terms energy: -191.793151 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -43.005 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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -672.972794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.972794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572794 (E_RNA) where: Base-Base interactions energy: -365.546 where: short stacking energy: -167.576 Base-Backbone interact. energy: 3.973 local terms energy: -188.999762 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -44.602 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -617.748241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.748241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.348241 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -130.052 Base-Backbone interact. energy: -1.040 local terms energy: -163.965542 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -945.328823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.328823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.728823 (E_RNA) where: Base-Base interactions energy: -563.331 where: short stacking energy: -234.755 Base-Backbone interact. energy: -0.045 local terms energy: -261.353583 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -71.122 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -893.053081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.053081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.653081 (E_RNA) where: Base-Base interactions energy: -508.112 where: short stacking energy: -236.821 Base-Backbone interact. energy: -0.415 local terms energy: -262.126062 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -73.429 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: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -882.598169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.598169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.198169 (E_RNA) where: Base-Base interactions energy: -507.511 where: short stacking energy: -212.818 Base-Backbone interact. energy: -0.912 local terms energy: -251.775391 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -59.236 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -853.903726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.903726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.503726 (E_RNA) where: Base-Base interactions energy: -511.576 where: short stacking energy: -216.920 Base-Backbone interact. energy: -2.010 local terms energy: -217.917297 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -65.698 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -767.700703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.700703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.100703 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -191.161 Base-Backbone interact. energy: -0.264 local terms energy: -222.634696 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -61.399 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: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -786.283248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.283248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.683248 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -190.794 Base-Backbone interact. energy: 3.493 local terms energy: -227.062298 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -55.786 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: 477 Temperature: 1.200000 Total energy: -702.120220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.120220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720220 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -163.330 Base-Backbone interact. energy: -1.055 local terms energy: -200.887537 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -44.624 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -665.067369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.067369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.667369 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.020 local terms energy: -165.192757 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -30.911 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: 477 Temperature: 1.300000 Total energy: -673.103526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.103526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303526 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.952 local terms energy: -195.776116 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -39.960 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -608.712762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.312762 (E_RNA) where: Base-Base interactions energy: -335.216 where: short stacking energy: -127.688 Base-Backbone interact. energy: -1.769 local terms energy: -149.328224 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -24.015 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: 478 Temperature: 0.900000 Total energy: -949.768520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.768520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.368520 (E_RNA) where: Base-Base interactions energy: -562.078 where: short stacking energy: -249.976 Base-Backbone interact. energy: -2.202 local terms energy: -263.088592 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -69.870 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -875.676187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.676187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.076187 (E_RNA) where: Base-Base interactions energy: -503.532 where: short stacking energy: -228.911 Base-Backbone interact. energy: -2.905 local terms energy: -248.639009 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -72.440 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -878.513511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.513511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.713511 (E_RNA) where: Base-Base interactions energy: -511.198 where: short stacking energy: -203.154 Base-Backbone interact. energy: -1.406 local terms energy: -247.109628 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -849.820828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.820828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.420828 (E_RNA) where: Base-Base interactions energy: -490.641 where: short stacking energy: -203.344 Base-Backbone interact. energy: -0.516 local terms energy: -236.263941 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -60.896 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: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -792.320891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.320891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.720891 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -204.500 Base-Backbone interact. energy: -1.767 local terms energy: -236.164146 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -62.676 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -754.494455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.494455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.894455 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -168.767 Base-Backbone interact. energy: -1.259 local terms energy: -230.379382 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -59.067 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: 478 Temperature: 1.200000 Total energy: -702.188125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.188125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.588125 (E_RNA) where: Base-Base interactions energy: -375.886 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.453 local terms energy: -205.249172 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -653.573997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.573997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.973997 (E_RNA) where: Base-Base interactions energy: -349.366 where: short stacking energy: -138.144 Base-Backbone interact. energy: 0.185 local terms energy: -192.793385 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -687.377712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.377712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577712 (E_RNA) where: Base-Base interactions energy: -362.164 where: short stacking energy: -162.735 Base-Backbone interact. energy: 0.441 local terms energy: -206.854747 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -51.708 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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -600.967730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.967730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.567730 (E_RNA) where: Base-Base interactions energy: -323.729 where: short stacking energy: -125.902 Base-Backbone interact. energy: -1.801 local terms energy: -153.037096 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -19.256 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: 479 Temperature: 0.900000 Total energy: -957.225678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.225678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.825678 (E_RNA) where: Base-Base interactions energy: -567.895 where: short stacking energy: -237.039 Base-Backbone interact. energy: -0.266 local terms energy: -266.664451 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -73.248 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: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -903.470388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.470388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.870388 (E_RNA) where: Base-Base interactions energy: -530.688 where: short stacking energy: -221.567 Base-Backbone interact. energy: -0.585 local terms energy: -251.597819 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -864.513504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.513504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.913504 (E_RNA) where: Base-Base interactions energy: -501.317 where: short stacking energy: -220.920 Base-Backbone interact. energy: -1.844 local terms energy: -240.753453 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -844.849469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.849469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.449469 (E_RNA) where: Base-Base interactions energy: -488.199 where: short stacking energy: -196.602 Base-Backbone interact. energy: -0.995 local terms energy: -233.255901 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -62.521 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: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -784.261808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.261808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.861808 (E_RNA) where: Base-Base interactions energy: -445.905 where: short stacking energy: -184.338 Base-Backbone interact. energy: -0.009 local terms energy: -215.947386 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -51.042 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -772.029429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.029429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.229429 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.536 local terms energy: -212.025388 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -713.682810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.682810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882810 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.931 local terms energy: -201.553205 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -664.100163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.100163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500163 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -148.223 Base-Backbone interact. energy: -0.092 local terms energy: -199.565298 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -46.670 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: 479 Temperature: 1.300000 Total energy: -668.444578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.444578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.044578 (E_RNA) where: Base-Base interactions energy: -376.559 where: short stacking energy: -155.557 Base-Backbone interact. energy: 3.834 local terms energy: -173.318979 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -35.600 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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -584.561768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.361768 (E_RNA) where: Base-Base interactions energy: -295.032 where: short stacking energy: -114.091 Base-Backbone interact. energy: -0.194 local terms energy: -174.136186 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -26.019 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -950.626747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.626747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.226747 (E_RNA) where: Base-Base interactions energy: -566.795 where: short stacking energy: -235.927 Base-Backbone interact. energy: -1.087 local terms energy: -260.345312 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -71.074 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: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -896.705208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.705208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.105208 (E_RNA) where: Base-Base interactions energy: -526.693 where: short stacking energy: -215.845 Base-Backbone interact. energy: 0.257 local terms energy: -249.669221 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -62.093 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: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -867.099173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.099173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.499173 (E_RNA) where: Base-Base interactions energy: -488.550 where: short stacking energy: -215.381 Base-Backbone interact. energy: 0.109 local terms energy: -258.057721 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -844.961831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.961831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.161831 (E_RNA) where: Base-Base interactions energy: -495.978 where: short stacking energy: -203.884 Base-Backbone interact. energy: -0.212 local terms energy: -229.971604 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -58.178 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -819.787186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.787186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.187186 (E_RNA) where: Base-Base interactions energy: -465.375 where: short stacking energy: -205.515 Base-Backbone interact. energy: 1.631 local terms energy: -235.443414 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -66.488 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -766.222418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.222418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.822418 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -175.724 Base-Backbone interact. energy: -0.900 local terms energy: -198.980010 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -46.522 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: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -730.314815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.314815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714815 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -166.544 Base-Backbone interact. energy: 4.055 local terms energy: -211.491952 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -669.116628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.116628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.716628 (E_RNA) where: Base-Base interactions energy: -351.014 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.401 local terms energy: -195.301617 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -39.867 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -622.796453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.796453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.996453 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -139.602 Base-Backbone interact. energy: -2.048 local terms energy: -164.615903 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -16.023 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: 480 Temperature: 1.350000 Total energy: -666.180656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.180656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.180656 (E_RNA) where: Base-Base interactions energy: -378.447 where: short stacking energy: -143.974 Base-Backbone interact. energy: -1.742 local terms energy: -168.991653 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -37.456 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -956.324192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.324192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.924192 (E_RNA) where: Base-Base interactions energy: -574.504 where: short stacking energy: -238.405 Base-Backbone interact. energy: -1.125 local terms energy: -258.295941 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -75.608 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -887.498320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.498320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.898320 (E_RNA) where: Base-Base interactions energy: -526.696 where: short stacking energy: -217.023 Base-Backbone interact. energy: -0.868 local terms energy: -239.334207 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -61.427 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -910.620696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.620696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.020696 (E_RNA) where: Base-Base interactions energy: -548.563 where: short stacking energy: -225.005 Base-Backbone interact. energy: -0.723 local terms energy: -240.735016 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -847.037767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.037767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.437767 (E_RNA) where: Base-Base interactions energy: -479.329 where: short stacking energy: -223.120 Base-Backbone interact. energy: -0.150 local terms energy: -246.958949 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -73.574 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: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -829.963261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.963261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.963261 (E_RNA) where: Base-Base interactions energy: -480.882 where: short stacking energy: -199.965 Base-Backbone interact. energy: -0.259 local terms energy: -231.822270 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -768.019573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.019573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.019573 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -189.487 Base-Backbone interact. energy: -0.820 local terms energy: -217.863080 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -709.996346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.996346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396346 (E_RNA) where: Base-Base interactions energy: -379.342 where: short stacking energy: -158.104 Base-Backbone interact. energy: -1.962 local terms energy: -208.092641 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -692.002696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.002696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.202696 (E_RNA) where: Base-Base interactions energy: -374.709 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.389 local terms energy: -198.104812 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -40.542 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: 481 Temperature: 1.300000 Total energy: -607.830937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.230937 (E_RNA) where: Base-Base interactions energy: -317.401 where: short stacking energy: -124.135 Base-Backbone interact. energy: 3.274 local terms energy: -173.104715 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -27.530 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -615.918999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.918999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.518999 (E_RNA) where: Base-Base interactions energy: -332.779 where: short stacking energy: -124.123 Base-Backbone interact. energy: 4.103 local terms energy: -173.842515 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -24.502 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: 482 Temperature: 0.900000 Total energy: -973.431989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.431989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.031989 (E_RNA) where: Base-Base interactions energy: -572.833 where: short stacking energy: -250.372 Base-Backbone interact. energy: -1.295 local terms energy: -276.904234 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -45.952 tors. eta vs tors. theta energy: -77.605 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: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -864.967816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.967816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.567816 (E_RNA) where: Base-Base interactions energy: -486.579 where: short stacking energy: -213.966 Base-Backbone interact. energy: -0.667 local terms energy: -255.322570 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -64.320 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -906.614817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.614817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.214817 (E_RNA) where: Base-Base interactions energy: -527.523 where: short stacking energy: -211.848 Base-Backbone interact. energy: -0.626 local terms energy: -256.065659 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -66.626 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -854.781674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.781674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.181674 (E_RNA) where: Base-Base interactions energy: -502.459 where: short stacking energy: -216.660 Base-Backbone interact. energy: -0.629 local terms energy: -231.093455 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -803.575607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.575607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.175607 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -181.846 Base-Backbone interact. energy: -2.371 local terms energy: -238.386345 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -53.834 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -762.270411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.270411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.470411 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -169.181 Base-Backbone interact. energy: 0.091 local terms energy: -219.852055 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -697.698087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.698087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298087 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -157.177 Base-Backbone interact. energy: -1.841 local terms energy: -210.503604 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -41.080 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: 482 Temperature: 1.250000 Total energy: -694.753159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.753159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.153159 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.487 local terms energy: -206.915765 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -44.619 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: 482 Temperature: 1.300000 Total energy: -628.588478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.588478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.188478 (E_RNA) where: Base-Base interactions energy: -336.269 where: short stacking energy: -135.739 Base-Backbone interact. energy: 2.785 local terms energy: -172.704422 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -30.934 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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -593.284478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.284478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.684478 (E_RNA) where: Base-Base interactions energy: -308.407 where: short stacking energy: -128.727 Base-Backbone interact. energy: 0.768 local terms energy: -165.045893 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -25.121 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -956.394576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.394576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.994576 (E_RNA) where: Base-Base interactions energy: -565.643 where: short stacking energy: -242.215 Base-Backbone interact. energy: 1.444 local terms energy: -269.795069 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -71.912 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: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -922.029801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.029801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.629801 (E_RNA) where: Base-Base interactions energy: -539.549 where: short stacking energy: -216.026 Base-Backbone interact. energy: -1.881 local terms energy: -258.200082 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -69.377 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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -868.049217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.049217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.449217 (E_RNA) where: Base-Base interactions energy: -504.254 where: short stacking energy: -199.278 Base-Backbone interact. energy: -1.193 local terms energy: -242.002061 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -68.112 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -872.970932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.970932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.370932 (E_RNA) where: Base-Base interactions energy: -487.213 where: short stacking energy: -226.413 Base-Backbone interact. energy: -0.241 local terms energy: -264.916426 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -76.686 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -787.397648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.397648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.997648 (E_RNA) where: Base-Base interactions energy: -449.302 where: short stacking energy: -194.564 Base-Backbone interact. energy: 0.302 local terms energy: -215.997511 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -55.643 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -748.888414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.888414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.488414 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -172.494 Base-Backbone interact. energy: 0.998 local terms energy: -225.343473 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -50.728 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -698.564562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.564562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.964562 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.492 local terms energy: -209.146673 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -641.724868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.724868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.124868 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -138.696 Base-Backbone interact. energy: 1.303 local terms energy: -175.108794 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -633.894932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.894932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.294932 (E_RNA) where: Base-Base interactions energy: -338.658 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.651 local terms energy: -182.985846 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -32.375 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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -617.132160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.132160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.332160 (E_RNA) where: Base-Base interactions energy: -315.148 where: short stacking energy: -128.669 Base-Backbone interact. energy: 2.229 local terms energy: -185.412588 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -31.809 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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -959.699322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.699322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.299322 (E_RNA) where: Base-Base interactions energy: -581.214 where: short stacking energy: -253.959 Base-Backbone interact. energy: 0.077 local terms energy: -256.161476 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -73.771 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: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -895.874764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.874764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.074764 (E_RNA) where: Base-Base interactions energy: -521.691 where: short stacking energy: -219.369 Base-Backbone interact. energy: -1.079 local terms energy: -254.304600 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -68.041 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: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -883.992934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.992934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.592934 (E_RNA) where: Base-Base interactions energy: -515.565 where: short stacking energy: -222.685 Base-Backbone interact. energy: -0.038 local terms energy: -245.990262 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -69.195 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: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -822.074702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.074702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.674702 (E_RNA) where: Base-Base interactions energy: -481.461 where: short stacking energy: -195.549 Base-Backbone interact. energy: -1.427 local terms energy: -216.787294 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -68.375 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: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -786.534591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.534591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.334591 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -180.962 Base-Backbone interact. energy: -0.633 local terms energy: -233.302189 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -736.233934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.233934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.833934 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.454 local terms energy: -214.320787 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -47.736 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -652.946703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.946703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.346703 (E_RNA) where: Base-Base interactions energy: -354.871 where: short stacking energy: -132.278 Base-Backbone interact. energy: 1.710 local terms energy: -179.185622 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -670.261436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.261436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.261436 (E_RNA) where: Base-Base interactions energy: -349.611 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.515 local terms energy: -203.134878 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -48.830 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: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -628.014124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.014124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214124 (E_RNA) where: Base-Base interactions energy: -351.857 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.207 local terms energy: -157.149568 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -31.534 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: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -637.096461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.096461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896461 (E_RNA) where: Base-Base interactions energy: -349.833 where: short stacking energy: -151.060 Base-Backbone interact. energy: 1.656 local terms energy: -173.720264 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -31.102 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -950.894332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.894332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.294332 (E_RNA) where: Base-Base interactions energy: -574.080 where: short stacking energy: -251.250 Base-Backbone interact. energy: -1.025 local terms energy: -255.189788 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -69.844 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: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -909.353176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.353176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.953176 (E_RNA) where: Base-Base interactions energy: -541.402 where: short stacking energy: -221.601 Base-Backbone interact. energy: -2.409 local terms energy: -243.141643 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -70.535 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -868.112848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.112848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.512848 (E_RNA) where: Base-Base interactions energy: -500.229 where: short stacking energy: -206.339 Base-Backbone interact. energy: -1.029 local terms energy: -246.254883 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -823.906793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.906793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.306793 (E_RNA) where: Base-Base interactions energy: -477.454 where: short stacking energy: -201.633 Base-Backbone interact. energy: 1.870 local terms energy: -227.722319 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -63.197 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: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -791.855933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.855933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.255933 (E_RNA) where: Base-Base interactions energy: -448.910 where: short stacking energy: -194.116 Base-Backbone interact. energy: -0.952 local terms energy: -221.394227 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -56.427 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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -725.027560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.027560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627560 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -172.992 Base-Backbone interact. energy: 0.424 local terms energy: -208.745469 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -48.482 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: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -671.448557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.448557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648557 (E_RNA) where: Base-Base interactions energy: -363.453 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.923 local terms energy: -188.272772 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -669.539281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.539281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539281 (E_RNA) where: Base-Base interactions energy: -341.792 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.259 local terms energy: -210.488599 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -48.648 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: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -655.687801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.687801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.087801 (E_RNA) where: Base-Base interactions energy: -355.155 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.235 local terms energy: -179.697909 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -38.011 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: 485 Temperature: 1.350000 Total energy: -564.555474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.555474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.955474 (E_RNA) where: Base-Base interactions energy: -297.378 where: short stacking energy: -117.170 Base-Backbone interact. energy: 1.920 local terms energy: -157.498227 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -19.524 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: 486 Temperature: 0.900000 Total energy: -943.392261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.392261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.992261 (E_RNA) where: Base-Base interactions energy: -551.332 where: short stacking energy: -240.288 Base-Backbone interact. energy: -0.213 local terms energy: -269.446694 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -74.386 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: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -917.128185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.128185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.528185 (E_RNA) where: Base-Base interactions energy: -538.729 where: short stacking energy: -230.606 Base-Backbone interact. energy: -1.331 local terms energy: -256.467834 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -72.920 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: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -875.691931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.691931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.291931 (E_RNA) where: Base-Base interactions energy: -497.160 where: short stacking energy: -221.101 Base-Backbone interact. energy: -1.030 local terms energy: -255.101952 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -68.731 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -818.697418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.697418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.297418 (E_RNA) where: Base-Base interactions energy: -473.555 where: short stacking energy: -205.946 Base-Backbone interact. energy: -0.587 local terms energy: -222.155615 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -60.164 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: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -748.898445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.898445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.498445 (E_RNA) where: Base-Base interactions energy: -412.416 where: short stacking energy: -190.454 Base-Backbone interact. energy: -1.325 local terms energy: -212.757528 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -55.406 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: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -764.378366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.378366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.978366 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -185.836 Base-Backbone interact. energy: 1.022 local terms energy: -218.971999 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -57.213 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -661.535283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.535283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.535283 (E_RNA) where: Base-Base interactions energy: -341.133 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.370 local terms energy: -203.032473 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -36.939 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: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -654.219592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.219592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219592 (E_RNA) where: Base-Base interactions energy: -349.615 where: short stacking energy: -131.320 Base-Backbone interact. energy: 0.807 local terms energy: -197.412183 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -40.776 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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -610.233124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.233124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633124 (E_RNA) where: Base-Base interactions energy: -330.107 where: short stacking energy: -144.021 Base-Backbone interact. energy: -2.020 local terms energy: -166.506201 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -30.132 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: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -603.979518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.579518 (E_RNA) where: Base-Base interactions energy: -314.076 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.709 local terms energy: -166.794512 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -22.881 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: 487 Temperature: 0.900000 Total energy: -955.685251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.685251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.085251 (E_RNA) where: Base-Base interactions energy: -570.097 where: short stacking energy: -245.159 Base-Backbone interact. energy: 1.552 local terms energy: -266.540945 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -75.359 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: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -911.818924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.818924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.218924 (E_RNA) where: Base-Base interactions energy: -544.396 where: short stacking energy: -232.704 Base-Backbone interact. energy: -3.374 local terms energy: -243.449188 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -66.340 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: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -871.400435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.400435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.800435 (E_RNA) where: Base-Base interactions energy: -510.483 where: short stacking energy: -230.870 Base-Backbone interact. energy: -1.006 local terms energy: -239.311432 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -845.336877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.336877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.736877 (E_RNA) where: Base-Base interactions energy: -481.238 where: short stacking energy: -206.593 Base-Backbone interact. energy: -1.372 local terms energy: -242.126353 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -68.429 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: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -756.040534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.040534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.440534 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -187.237 Base-Backbone interact. energy: 1.049 local terms energy: -218.602674 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -55.347 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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -744.804795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.804795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.404795 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -167.600 Base-Backbone interact. energy: 0.589 local terms energy: -214.975601 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -38.013 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: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -682.704547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.704547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.904547 (E_RNA) where: Base-Base interactions energy: -378.957 where: short stacking energy: -177.254 Base-Backbone interact. energy: -0.232 local terms energy: -184.715429 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -644.363157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.363157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.763157 (E_RNA) where: Base-Base interactions energy: -347.711 where: short stacking energy: -142.755 Base-Backbone interact. energy: 5.718 local terms energy: -190.770654 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -40.889 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: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -605.725409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.725409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.325409 (E_RNA) where: Base-Base interactions energy: -311.364 where: short stacking energy: -142.629 Base-Backbone interact. energy: -1.203 local terms energy: -179.758427 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -605.116781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.116781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.916781 (E_RNA) where: Base-Base interactions energy: -315.470 where: short stacking energy: -131.515 Base-Backbone interact. energy: -0.333 local terms energy: -174.113971 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -27.669 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -947.147992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.147992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.547992 (E_RNA) where: Base-Base interactions energy: -561.664 where: short stacking energy: -236.747 Base-Backbone interact. energy: -1.023 local terms energy: -263.861138 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -68.109 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: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -917.733939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.733939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.333939 (E_RNA) where: Base-Base interactions energy: -545.057 where: short stacking energy: -230.801 Base-Backbone interact. energy: -2.161 local terms energy: -248.116504 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -73.435 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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -883.654968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.654968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.854968 (E_RNA) where: Base-Base interactions energy: -507.132 where: short stacking energy: -223.270 Base-Backbone interact. energy: -0.084 local terms energy: -257.639263 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -837.817471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.817471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.817471 (E_RNA) where: Base-Base interactions energy: -475.598 where: short stacking energy: -211.186 Base-Backbone interact. energy: -2.230 local terms energy: -242.989916 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -778.929858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.929858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.329858 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -179.603 Base-Backbone interact. energy: 0.436 local terms energy: -223.629774 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.554 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -715.887202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.887202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.087202 (E_RNA) where: Base-Base interactions energy: -392.966 where: short stacking energy: -182.528 Base-Backbone interact. energy: -0.875 local terms energy: -203.246074 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -655.654911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.654911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.254911 (E_RNA) where: Base-Base interactions energy: -355.666 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.250 local terms energy: -195.338832 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -643.035721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.035721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035721 (E_RNA) where: Base-Base interactions energy: -336.838 where: short stacking energy: -156.321 Base-Backbone interact. energy: 1.249 local terms energy: -190.446390 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -36.069 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -626.039419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.039419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.439419 (E_RNA) where: Base-Base interactions energy: -330.098 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.798 local terms energy: -174.543283 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -35.932 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: 488 Temperature: 1.350000 Total energy: -582.155233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.155233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.755233 (E_RNA) where: Base-Base interactions energy: -306.312 where: short stacking energy: -129.583 Base-Backbone interact. energy: 0.622 local terms energy: -163.064726 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -25.365 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: 489 Temperature: 0.900000 Total energy: -948.139976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.139976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.739976 (E_RNA) where: Base-Base interactions energy: -573.005 where: short stacking energy: -236.642 Base-Backbone interact. energy: 2.383 local terms energy: -255.118429 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -72.152 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: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -908.740011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.740011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.340011 (E_RNA) where: Base-Base interactions energy: -541.086 where: short stacking energy: -227.587 Base-Backbone interact. energy: -0.822 local terms energy: -244.432656 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -71.921 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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -895.207291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.207291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.807291 (E_RNA) where: Base-Base interactions energy: -513.352 where: short stacking energy: -237.803 Base-Backbone interact. energy: -0.831 local terms energy: -258.623727 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -77.737 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -843.874083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.874083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.474083 (E_RNA) where: Base-Base interactions energy: -506.555 where: short stacking energy: -190.488 Base-Backbone interact. energy: -1.209 local terms energy: -213.710263 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -53.725 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: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -791.269542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.269542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.869542 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -183.098 Base-Backbone interact. energy: 2.066 local terms energy: -224.482981 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -58.338 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: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -755.809281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.809281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.209281 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -183.492 Base-Backbone interact. energy: -1.036 local terms energy: -222.782497 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -56.162 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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -663.763304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.763304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.563304 (E_RNA) where: Base-Base interactions energy: -363.859 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.419 local terms energy: -184.285347 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -659.311358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.311358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.911358 (E_RNA) where: Base-Base interactions energy: -343.267 where: short stacking energy: -132.658 Base-Backbone interact. energy: -1.100 local terms energy: -192.544685 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -33.251 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: 489 Temperature: 1.300000 Total energy: -610.686985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.886985 (E_RNA) where: Base-Base interactions energy: -310.543 where: short stacking energy: -121.619 Base-Backbone interact. energy: -1.300 local terms energy: -180.043662 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -26.227 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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -593.556589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.356589 (E_RNA) where: Base-Base interactions energy: -314.300 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.886 local terms energy: -163.170331 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -23.010 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -966.830594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.830594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.030594 (E_RNA) where: Base-Base interactions energy: -585.950 where: short stacking energy: -238.549 Base-Backbone interact. energy: -0.930 local terms energy: -261.150385 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -74.788 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: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -915.975318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.975318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.575318 (E_RNA) where: Base-Base interactions energy: -539.569 where: short stacking energy: -231.356 Base-Backbone interact. energy: -1.396 local terms energy: -252.610326 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -70.444 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: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -898.604136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.604136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.004136 (E_RNA) where: Base-Base interactions energy: -527.043 where: short stacking energy: -217.246 Base-Backbone interact. energy: -1.085 local terms energy: -249.875713 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -830.316032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.316032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.116032 (E_RNA) where: Base-Base interactions energy: -483.622 where: short stacking energy: -204.925 Base-Backbone interact. energy: 0.117 local terms energy: -231.610888 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -772.399481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.399481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.599481 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -192.368 Base-Backbone interact. energy: 1.873 local terms energy: -221.138767 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -57.489 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: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -754.524803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.524803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.124803 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.834 local terms energy: -207.546352 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -46.499 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -687.924456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.924456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524456 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -173.626 Base-Backbone interact. energy: 2.200 local terms energy: -209.772944 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -53.430 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -690.751615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.751615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.951615 (E_RNA) where: Base-Base interactions energy: -368.845 where: short stacking energy: -137.456 Base-Backbone interact. energy: 1.104 local terms energy: -204.210027 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -41.867 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: 490 Temperature: 1.300000 Total energy: -597.964137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.964137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.764137 (E_RNA) where: Base-Base interactions energy: -295.301 where: short stacking energy: -122.338 Base-Backbone interact. energy: 1.206 local terms energy: -188.669084 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -594.317651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.317651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.117651 (E_RNA) where: Base-Base interactions energy: -298.536 where: short stacking energy: -130.654 Base-Backbone interact. energy: -1.007 local terms energy: -179.574754 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -24.887 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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -949.153771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.153771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.753771 (E_RNA) where: Base-Base interactions energy: -566.138 where: short stacking energy: -244.635 Base-Backbone interact. energy: -1.005 local terms energy: -259.610866 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -69.713 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: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -909.749964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.749964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.349964 (E_RNA) where: Base-Base interactions energy: -549.915 where: short stacking energy: -229.096 Base-Backbone interact. energy: 0.287 local terms energy: -237.721959 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -69.564 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: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -876.106125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.106125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.706125 (E_RNA) where: Base-Base interactions energy: -506.433 where: short stacking energy: -240.037 Base-Backbone interact. energy: -1.861 local terms energy: -245.411899 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -69.336 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -827.723693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.723693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.323693 (E_RNA) where: Base-Base interactions energy: -469.391 where: short stacking energy: -195.623 Base-Backbone interact. energy: -0.221 local terms energy: -235.711840 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -62.079 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -734.578288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.578288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.978288 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -163.493 Base-Backbone interact. energy: -1.505 local terms energy: -218.227272 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -44.396 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: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -804.344999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.344999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.744999 (E_RNA) where: Base-Base interactions energy: -472.673 where: short stacking energy: -200.875 Base-Backbone interact. energy: 0.908 local terms energy: -211.979485 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -56.408 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: 491 Temperature: 1.200000 Total energy: -693.084220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.084220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484220 (E_RNA) where: Base-Base interactions energy: -359.167 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.362 local terms energy: -212.954823 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -652.157693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.157693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957693 (E_RNA) where: Base-Base interactions energy: -342.290 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.516 local terms energy: -194.151613 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -34.227 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: 491 Temperature: 1.300000 Total energy: -617.601062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.601062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.601062 (E_RNA) where: Base-Base interactions energy: -323.693 where: short stacking energy: -139.140 Base-Backbone interact. energy: 0.915 local terms energy: -177.822848 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -30.998 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: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -596.389443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.189443 (E_RNA) where: Base-Base interactions energy: -303.947 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.234 local terms energy: -177.007881 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -27.704 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: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -960.871760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.871760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.471760 (E_RNA) where: Base-Base interactions energy: -576.337 where: short stacking energy: -243.304 Base-Backbone interact. energy: -0.691 local terms energy: -261.443573 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -73.489 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: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -929.446251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.446251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.046251 (E_RNA) where: Base-Base interactions energy: -545.402 where: short stacking energy: -235.457 Base-Backbone interact. energy: -0.997 local terms energy: -260.647069 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -74.089 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -879.301013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.301013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.701013 (E_RNA) where: Base-Base interactions energy: -506.839 where: short stacking energy: -233.550 Base-Backbone interact. energy: -0.920 local terms energy: -250.941260 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -881.156569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.156569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.556569 (E_RNA) where: Base-Base interactions energy: -511.333 where: short stacking energy: -217.609 Base-Backbone interact. energy: -0.887 local terms energy: -248.336645 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -73.777 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: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -784.597692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.597692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.197692 (E_RNA) where: Base-Base interactions energy: -449.043 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.704 local terms energy: -212.451190 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.415 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -719.410018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.410018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810018 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.039 local terms energy: -196.542067 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -42.214 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -665.335187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.335187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535187 (E_RNA) where: Base-Base interactions energy: -351.279 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.797 local terms energy: -203.459071 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -668.735095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.735095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335095 (E_RNA) where: Base-Base interactions energy: -388.971 where: short stacking energy: -178.912 Base-Backbone interact. energy: -0.378 local terms energy: -156.986856 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -37.663 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: 492 Temperature: 1.300000 Total energy: -602.295903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.295903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.295903 (E_RNA) where: Base-Base interactions energy: -306.168 where: short stacking energy: -127.031 Base-Backbone interact. energy: 3.204 local terms energy: -182.331843 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -20.804 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: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -586.438104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.438104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038104 (E_RNA) where: Base-Base interactions energy: -322.530 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.424 local terms energy: -159.083336 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -26.641 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: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -957.091711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.091711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.491711 (E_RNA) where: Base-Base interactions energy: -572.315 where: short stacking energy: -238.220 Base-Backbone interact. energy: -0.721 local terms energy: -263.456240 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -74.865 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: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -879.846607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.846607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.846607 (E_RNA) where: Base-Base interactions energy: -507.975 where: short stacking energy: -234.233 Base-Backbone interact. energy: -0.881 local terms energy: -253.990663 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -75.853 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -914.181127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.181127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.781127 (E_RNA) where: Base-Base interactions energy: -550.766 where: short stacking energy: -232.583 Base-Backbone interact. energy: -0.854 local terms energy: -240.160952 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -76.739 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: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -848.102267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.102267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.702267 (E_RNA) where: Base-Base interactions energy: -477.425 where: short stacking energy: -219.444 Base-Backbone interact. energy: -0.949 local terms energy: -247.327646 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -74.351 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: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -784.688403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.688403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.688403 (E_RNA) where: Base-Base interactions energy: -457.099 where: short stacking energy: -183.864 Base-Backbone interact. energy: -2.062 local terms energy: -208.527993 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -735.598833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.598833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.198833 (E_RNA) where: Base-Base interactions energy: -407.465 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.562 local terms energy: -205.171291 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -39.338 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -651.692585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.692585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492585 (E_RNA) where: Base-Base interactions energy: -342.337 where: short stacking energy: -177.139 Base-Backbone interact. energy: -0.132 local terms energy: -203.023226 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -644.742667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.742667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.142667 (E_RNA) where: Base-Base interactions energy: -334.401 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.869 local terms energy: -188.872131 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -624.672073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.672073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.272073 (E_RNA) where: Base-Base interactions energy: -301.776 where: short stacking energy: -119.530 Base-Backbone interact. energy: -1.479 local terms energy: -199.016801 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -36.211 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: 493 Temperature: 1.350000 Total energy: -580.176731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.176731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.576731 (E_RNA) where: Base-Base interactions energy: -317.179 where: short stacking energy: -137.338 Base-Backbone interact. energy: 1.176 local terms energy: -152.573318 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -25.904 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: 494 Temperature: 0.900000 Total energy: -954.067220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.067220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.667220 (E_RNA) where: Base-Base interactions energy: -572.341 where: short stacking energy: -245.468 Base-Backbone interact. energy: -0.801 local terms energy: -258.525943 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -75.160 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: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -882.784844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.784844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.984844 (E_RNA) where: Base-Base interactions energy: -509.080 where: short stacking energy: -227.183 Base-Backbone interact. energy: -0.267 local terms energy: -254.637141 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -64.852 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: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -905.747791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.747791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.147791 (E_RNA) where: Base-Base interactions energy: -531.825 where: short stacking energy: -222.123 Base-Backbone interact. energy: 0.398 local terms energy: -253.720935 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -70.690 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -828.214929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.214929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.614929 (E_RNA) where: Base-Base interactions energy: -463.292 where: short stacking energy: -206.533 Base-Backbone interact. energy: 1.592 local terms energy: -245.915766 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -66.329 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: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -773.649246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.649246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.049246 (E_RNA) where: Base-Base interactions energy: -443.866 where: short stacking energy: -177.444 Base-Backbone interact. energy: -1.832 local terms energy: -207.351023 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -47.230 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: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -716.421037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.421037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021037 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.518 local terms energy: -216.950826 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -52.278 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -657.077387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.077387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277387 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.886 local terms energy: -173.234364 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -26.516 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: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -615.034962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.034962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.834962 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -127.826 Base-Backbone interact. energy: 1.452 local terms energy: -184.970579 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -612.306546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.306546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.106546 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.605 local terms energy: -176.233109 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -29.043 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: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -616.114529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.114529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.314529 (E_RNA) where: Base-Base interactions energy: -321.256 where: short stacking energy: -125.035 Base-Backbone interact. energy: 1.424 local terms energy: -177.481609 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -30.004 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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -939.583930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.583930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.983930 (E_RNA) where: Base-Base interactions energy: -557.060 where: short stacking energy: -245.397 Base-Backbone interact. energy: -1.209 local terms energy: -260.714950 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -72.722 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: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -925.341023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.341023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.741023 (E_RNA) where: Base-Base interactions energy: -538.977 where: short stacking energy: -228.744 Base-Backbone interact. energy: -1.149 local terms energy: -264.614651 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -68.592 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: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -879.444075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.444075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.044075 (E_RNA) where: Base-Base interactions energy: -511.989 where: short stacking energy: -228.120 Base-Backbone interact. energy: 1.343 local terms energy: -246.398138 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -67.104 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: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -838.675525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.675525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.075525 (E_RNA) where: Base-Base interactions energy: -483.658 where: short stacking energy: -216.076 Base-Backbone interact. energy: -0.563 local terms energy: -233.855337 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -64.714 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: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -788.274560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.274560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.474560 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -187.090 Base-Backbone interact. energy: -5.268 local terms energy: -226.395073 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -55.166 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: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -680.284952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.284952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.284952 (E_RNA) where: Base-Base interactions energy: -367.790 where: short stacking energy: -155.801 Base-Backbone interact. energy: 0.108 local terms energy: -195.602774 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -680.229384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.229384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629384 (E_RNA) where: Base-Base interactions energy: -361.171 where: short stacking energy: -149.169 Base-Backbone interact. energy: 0.601 local terms energy: -199.059144 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -636.087395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.087395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.287395 (E_RNA) where: Base-Base interactions energy: -340.191 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.208 local terms energy: -185.888007 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -31.127 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: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -634.051646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.051646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.851646 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -120.613 Base-Backbone interact. energy: 0.231 local terms energy: -180.635686 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -597.958886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.358886 (E_RNA) where: Base-Base interactions energy: -301.894 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.623 local terms energy: -174.841765 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -20.769 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: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -943.454066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.454066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.854066 (E_RNA) where: Base-Base interactions energy: -552.261 where: short stacking energy: -239.482 Base-Backbone interact. energy: -0.806 local terms energy: -269.787232 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -69.426 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: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -910.422323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.422323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.822323 (E_RNA) where: Base-Base interactions energy: -533.729 where: short stacking energy: -233.004 Base-Backbone interact. energy: 0.030 local terms energy: -256.123347 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -66.350 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: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -869.252738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.252738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.652738 (E_RNA) where: Base-Base interactions energy: -504.695 where: short stacking energy: -229.073 Base-Backbone interact. energy: -0.213 local terms energy: -243.745568 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -822.271436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.271436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.671436 (E_RNA) where: Base-Base interactions energy: -469.501 where: short stacking energy: -199.475 Base-Backbone interact. energy: 0.670 local terms energy: -232.841173 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -62.859 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: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -806.019297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.019297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.619297 (E_RNA) where: Base-Base interactions energy: -449.383 where: short stacking energy: -187.701 Base-Backbone interact. energy: 0.987 local terms energy: -235.223649 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -58.330 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -706.547986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.547986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947986 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.713 local terms energy: -194.867184 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.132 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: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -673.297139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.297139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297139 (E_RNA) where: Base-Base interactions energy: -368.559 where: short stacking energy: -135.001 Base-Backbone interact. energy: -1.393 local terms energy: -186.344267 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -27.577 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: 496 Temperature: 1.250000 Total energy: -664.061041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.061041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661041 (E_RNA) where: Base-Base interactions energy: -347.065 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.802 local terms energy: -193.793826 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -36.552 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: 496 Temperature: 1.300000 Total energy: -649.765179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.765179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.365179 (E_RNA) where: Base-Base interactions energy: -343.407 where: short stacking energy: -147.482 Base-Backbone interact. energy: -0.499 local terms energy: -183.458677 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -36.390 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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -577.232412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.232412 (E_RNA) where: Base-Base interactions energy: -284.376 where: short stacking energy: -110.093 Base-Backbone interact. energy: -0.788 local terms energy: -184.068413 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -32.945 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) out arg RESULTS//1/vhl_zz1-afe34bd4_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -953.352430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.352430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.752430 (E_RNA) where: Base-Base interactions energy: -571.095 where: short stacking energy: -252.260 Base-Backbone interact. energy: -0.516 local terms energy: -261.141092 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -75.225 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: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -907.310544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.310544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.710544 (E_RNA) where: Base-Base interactions energy: -545.383 where: short stacking energy: -216.252 Base-Backbone interact. energy: -0.112 local terms energy: -241.215409 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -70.093 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: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -859.818016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.818016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.618016 (E_RNA) where: Base-Base interactions energy: -496.756 where: short stacking energy: -214.861 Base-Backbone interact. energy: -0.516 local terms energy: -247.345395 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -65.933 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: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -861.745904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.745904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.945904 (E_RNA) where: Base-Base interactions energy: -504.063 where: short stacking energy: -218.663 Base-Backbone interact. energy: -3.181 local terms energy: -235.702153 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -70.716 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: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -816.301206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.301206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.501206 (E_RNA) where: Base-Base interactions energy: -482.111 where: short stacking energy: -205.411 Base-Backbone interact. energy: -1.401 local terms energy: -213.989025 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -61.561 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: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -682.663398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.663398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.063398 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.095 local terms energy: -192.680521 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -703.049559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.049559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449559 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.208 local terms energy: -208.486238 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -671.442369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.442369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.842369 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.684 local terms energy: -181.742881 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -44.332 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: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -652.117971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.117971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.917971 (E_RNA) where: Base-Base interactions energy: -342.991 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.292 local terms energy: -193.634559 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -38.448 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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -563.707209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.707209 (E_RNA) where: Base-Base interactions energy: -276.741 where: short stacking energy: -129.163 Base-Backbone interact. energy: -1.733 local terms energy: -177.233230 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -33.020 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)